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1c4a

BINDING OF EXOGENOUSLY ADDED CARBON MONOXIDE AT THE ACTIVE SITE OF THE FE-ONLY HYDROGENASE (CPI) FROM CLOSTRIDIUM PASTEURIANUM

Method: X-RAY DIFFRACTION D_max: 83.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c4a
deposition_date	1999-08-13
title	BINDING OF EXOGENOUSLY ADDED CARBON MONOXIDE AT THE ACTIVE SITE OF THE FE-ONLY HYDROGENASE (CPI) FROM CLOSTRIDIUM PASTEURIANUM
keywords	METALLOPROTEINS, [FES] CLUSTERS, HYDROGEN OXIDATION, PROTON REDUCTION, OXIDOREDUCTASE; OXIDOREDUCTASE
method	X-RAY DIFFRACTION

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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	25.47 Å
rg_electron	24.97 Å
i0	77782300.00
molecular_weight	65760.0 kDa
excluded_volume	80736 Å³
envelope_volume	95068 Å³
shell_volume	31297 Å³
envelope_diameter	83.7 Å
shell_rg	32.78 Å
envelope_rg	25.51 Å
shape_rg	25.11 Å
total_rg	25.32 Å
total_atoms	4513
n_residues	574
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	83.4 Å
rg_real	25.47 Å
rg_real_error	0.59 Å
i0_real	7.7780e+07
i0_real_error	1.0770e+06
rg_reciprocal	25.47 Å
i0_reciprocal	77780000.0000
total_estimate	0.8716
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	1.3 Å
skewness	0.393
kurtosis	-0.265
angular_range	— – 0.3100 Å⁻¹
current_alpha	0.0000
highest_alpha	27620000.0000
n_real_points	63
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.823; Stabil: 0.991; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.888

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	PROTEIN (FE-ONLY HYDROGENASE)
formula_weight	63911.1 kDa
ec_number	1.18.99.1
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4840

MKTIIINGVQFNTDEDTTILKFARDNNIDISALCFLNNCNNDINKCEICTVEVEGTGLVTACDTLIEDGMIINTNSDAVNEKIKSRISQLLDIHEFKCGPCNRRENCEFLKLVIKYKARASKPFLPKDKTEYVDERSKSLTVDRTKCLLCGRCVNACGKNTETYAMKFLNKNGKTIIGAEDEKCFDDTNCLLCGQCIIACPVAALSEKSHMDRVKNALNAPEKHVIVAMAPSVRASIGELFNMGFGVDVTGKIYTALRQLGFDKIFDINFGADMTIMEEATELVQRIENNGPFPMFTSCCPGWVRQAENYYPELLNNLSSAKSPQQIFGTASKTYYPSISGLDPKNVFTVTVMPCTSKKFEADRPQMEKDGLRDIDAVITTRELAKMIKDAKIPFAKLEDSEADPAMGEYSGAGAIFGATGGVMEAALRSAKDFAENAELEDIEYKQVRGLNGIKEAEVEINNNKYNVAVINGASNLFKFMKSGMINEKQYHFIEVMACHGGCVNGGGQPHVNPKDLEKVDIKKVRASVLYNQDEHLSKRKSHENTALVKMYQNYFGKPGEGRAHEILHFKYKK

Entity 2 non-polymer

description	2 IRON/2 SULFUR/5 CARBONYL/2 WATER INORGANIC CLUSTER
formula_weight	355.9 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	IRON/SULFUR CLUSTER
formula_weight	351.6 kDa
src_method	syn
entity_count	4

Entity 4 non-polymer

description	FE2/S2 (INORGANIC) CLUSTER
formula_weight	175.8 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	327

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6. Citations (1)

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length_a	133.700 Å
length_b	84.000 Å
length_c	55.700 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	2.400 Å
resolution_low	20.000 Å
r_factor	0.1990
r_work	0.1990
r_free	0.2540

fit	/app/data/saxs_computation/c4/1c4a/1c4a.fit
pddf	/app/data/pr_computation/c4/1c4a/1c4a.pr.out
profile	/app/data/saxs_computation/c4/1c4a/1c4a.dat

BINDING OF EXOGENOUSLY ADDED CARBON MONOXIDE AT THE ACTIVE SITE OF THE FE-ONLY HYDROGENASE (CPI) FROM CLOSTRIDIUM PASTEURIANUM

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

Refinement

Diffraction