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1cxr

;AUTOMATED 2D NOESY ASSIGNMENT AND STRUCTURE CALCULATION OF CRAMBIN(S22/I25) WITH SELF-CORRECTING DISTANCE GEOMETRY BASED NOAH/DIAMOD PROGRAMS ;

Method: SOLUTION NMR D_max: 36.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cxr
deposition_date	1999-08-30
title	;AUTOMATED 2D NOESY ASSIGNMENT AND STRUCTURE CALCULATION OF CRAMBIN(S22/I25) WITH SELF-CORRECTING DISTANCE GEOMETRY BASED NOAH/DIAMOD PROGRAMS ;
keywords	CRAMBIN, CRAMBE ABYSSINICA, PLANT SEED PROTEIN FEB. 20, 1997, PLANT PROTEIN; PLANT PROTEIN
method	SOLUTION NMR

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	10.18 Å
rg_electron	10.16 Å
i0	37575200.00
molecular_weight	47094.0 kDa
excluded_volume	57709 Å³
envelope_volume	15420 Å³
shell_volume	10690 Å³
envelope_diameter	37.5 Å
shell_rg	18.10 Å
envelope_rg	12.38 Å
shape_rg	10.20 Å
total_rg	10.56 Å
total_atoms	6380
n_residues	460
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	36.9 Å
rg_real	10.16 Å
rg_real_error	0.31 Å
i0_real	3.7580e+07
i0_real_error	3.5640e+05
rg_reciprocal	10.16 Å
i0_reciprocal	37580000.0000
total_estimate	0.7584
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	12.1 Å
skewness	0.370
kurtosis	-0.084
angular_range	— – 0.5000 Å⁻¹
current_alpha	0.0000
highest_alpha	347300.0000
n_real_points	80
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.644; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.924; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (1)

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6. Citations (6)

;Automated 2D NOESY assignment and structure calculation of Crambin(S22/I25) with the self-correcting distance geometry based NOAH/DIAMOD programs. ;

J.Magn.Reson. (1999)

PMID: 9887292 · DOI: 10.1006/jmre.1998.1616 PRIMARY

Combined Automated Assignment of NMR Spectra and Calculation of Three- Dimensional Protein Structures

Biological Magnetic Resonance (1999)

Exact and Efficient Analytical Calculation of the Accessible Surface Areas and Their Gradients Macromolecules

J.Comput.Chem. (1998)

DOI: 10.1002/(SICI)1096-987X(199802)19:3<319::AID-JCC6>3.3.CO;2-3

Automated Combined Assignment of Noesy Spectra and Three-Dimensional Protein Structure Determination

J.Biomol.NMR (1997)

DOI: 10.1023/A:1018383106236

;Automated Assignment of Simulated, Experimental Noesy Spectra of Proteins by Feedback Filtering and Self-Correcting Distance Geometry ;

J.Mol.Biol. (1995)

DOI: 10.1006/jmbi.1995.0631

A Program, Fantom, for Energy Refinement of Polypeptides and Proteins Using a Newton-Raphson Minimizer in the Torsion Angle Space

Biopolymers (1990)

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length_a	1.000 Å
length_b	1.000 Å
length_c	1.000 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	1

space_group	P 1
int_tables_number	1
crystal_system	—

description	CRAMBIN
formula_weight	4728.4 kDa
mutation	S22P, I25L
src_method	nat
entity_count	1

type	polypeptide(L)
strand_id	A
atom_count	6380

fit	/app/data/saxs_computation/cx/1cxr/1cxr.fit
pddf	/app/data/pr_computation/cx/1cxr/1cxr.pr.out
profile	/app/data/saxs_computation/cx/1cxr/1cxr.dat

;AUTOMATED 2D NOESY ASSIGNMENT AND STRUCTURE CALCULATION OF CRAMBIN(S22/I25) WITH SELF-CORRECTING DISTANCE GEOMETRY BASED NOAH/DIAMOD PROGRAMS ;

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

5. Entities & Polymer Info (1)

Entity 1 polymer

Polymer

6. Citations (6)

7. Files & Curves (10)

Files (7)

Curves (3)