CRYSTAL STRUCTURE OF S-NITROSO-NITROSYL HUMAN HEMOGLOBIN A

entry_id	1buw
deposition_date	1998-09-06
title	CRYSTAL STRUCTURE OF S-NITROSO-NITROSYL HUMAN HEMOGLOBIN A
keywords	OXYGEN TRANSPORT AND VASODILATION, OXYGEN STORAGE-TRANSPORT COMPLEX; OXYGEN STORAGE/TRANSPORT
method	X-RAY DIFFRACTION

rg_guinier	24.83 Å
rg_electron	23.55 Å
i0	63203100.00
molecular_weight	64001.0 kDa
excluded_volume	80866 ų
envelope_volume	95650 ų
shell_volume	32581 ų
envelope_diameter	72.2 Å
shell_rg	31.59 Å
envelope_rg	23.31 Å
shape_rg	23.55 Å
total_rg	24.47 Å
total_atoms	4522
n_residues	568
n_harmonics	20
q_range	— – 0.5000 Å−1
n_points	101
shell_type	directional
solvent_density	0.3340 e/ų
contrast_shell	0.0300 e/ų
crysol_version	4.1.3

dmax	71.3 Å
rg_real	24.59 Å
rg_real_error	0.34 Å
i0_real	6.3200e+07
i0_real_error	8.1800e+05
rg_reciprocal	24.64 Å
i0_reciprocal	63210000.0000
total_estimate	0.9125
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	32.8 Å
skewness	0.038
kurtosis	-0.543
angular_range	— – 0.3200 Å−1
current_alpha	0.0000
highest_alpha	15770000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.965; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.971; Smooth: 0.994

Unit Cell

length_a	97.100 Å
length_b	101.200 Å
length_c	61.100 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

Symmetry

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

Refinement

resolution	1.900 Å
resolution_low	8.000 Å
r_factor	0.1840
r_work	0.1840
r_free	0.2440

Diffraction

temperature

293.0 K

Files (7)

• pr_distribution /app/data/pr_computation/bu/1buw/pr_distribution.json
• pr_output /app/data/pr_computation/bu/1buw/1buw.pr.out
• pr_plot /app/data/visualization/pr_computation/bu/1buw/1buw_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/bu/1buw/1buw.dat
• saxs_fit /app/data/saxs_computation/bu/1buw/1buw.fit
• saxs_log /app/data/saxs_computation/bu/1buw/1buw.log
• saxs_plot /app/data/visualization/saxs_computation/bu/1buw/1buw_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/bu/1buw/1buw.fit
pddf	/app/data/pr_computation/bu/1buw/1buw.pr.out
profile	/app/data/saxs_computation/bu/1buw/1buw.dat