5roe

PanDDA analysis group deposition -- Proteinase K crystal structure Apo6

Method: X-RAY DIFFRACTION Dmax: 53.1 Å Quality: EXCELLENT

1. Protein Identity and Related Structures Protein Identity & Related Structures

Proteinase K

Parengyodontium album

UniProt P06873

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein monomer Monomer Protein × 1 PDB declaration: monomeric(1) Consistent with protein copy count Chain A; UniProt 106–384 Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION X-ray crystallization conditions:VAPOR DIFFUSION, SITTING DROP;pH 8;290 K;1.2M ammonium sulfate, 0.1M Tris-HCl, pH 8.0 Resolution 1.50 Å R-free 0.334

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

256 other PDB entries and 256 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name PRTK_PARAQ
Isoform
PDB entities 1
Chains and sequence ranges Author chain A; PDBConstruct 1–279; UniProt 106–384

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 5roe

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 5roe
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2. Structure Basics 2. Structure Basics

Entry ID entry_id5roe
Deposition date deposition_date2020-09-23
Structure title titlePanDDA analysis group deposition -- Proteinase K crystal structure Apo6
Keywords keywordsFragMAX, FragMAXapp, fragment screening, hydrolase, inhibition; HYDROLASE
Experimental Method methodX-RAY DIFFRACTION

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier17.85
Radius of gyration Rg (electron density) rg_electron16.71
Forward intensity I(0) i016481100.00
Molecular weight molecular_weight28895.0 kDa
Excluded volume excluded_volume35317 ų
Envelope volume envelope_volume38682 ų
Hydration-shell volume shell_volume18685 ų
Envelope diameter envelope_diameter53.9
Shell Rg shell_rg23.57
Envelope Rg envelope_rg17.01
Shape Rg shape_rg16.74
Total Rg total_rg17.57
Total atoms total_atoms2028
Residues n_residues279
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 −1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax53.1
Rg (real space) rg_real17.68
Rg uncertainty (real space) rg_real_error0.21
I(0) (real space) i0_real1.6480e+07
I(0) uncertainty (real space) i0_real_error1.7000e+05
Rg (reciprocal space) rg_reciprocal17.70
I(0) (reciprocal space) i0_reciprocal16480000.0000
Solution quality estimate total_estimate0.9020
Solution quality rating solution_quality EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary23.7
Skewness Skewness skewness0.031
Kurtosis Kurtosis kurtosis-0.515
Angular range angular_range— – 0.4450 −1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha4944000.0000
Real-space data points n_real_points75
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.925; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.969; Smooth: 0.977

5. Crystallography and Experiment 5. Crystallography & Experiment

6. Entities and Polymers Entities & Polymers (3)

7. Fold Classification (SCOP + CATH) 2 domains

SCOP 2.08 (1 domains)

Domain ID domain_idd5roea_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.41 — Subtilisin-like
Superfamily Superfamily superfamilyc.41.1 — Subtilisin-like
Family Family familyc.41.1.1 — Subtilases

CATH v4.4 (1 domains)

Domain ID domain_id5roeA01
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology50 — Rossmann fold
Homologous superfamily homologous superfamily200 — Peptidase S8/S53 domain

8. Citations (1)

9. Files and Curves (10)