HUMAN DEOXYHAEMOGLOBIN-2,3-DIPHOSPHOGLYCERATE COMPLEX

entry_id	1b86
deposition_date	1999-02-08
title	HUMAN DEOXYHAEMOGLOBIN-2,3-DIPHOSPHOGLYCERATE COMPLEX
keywords	ALLOSTERIC EFFECTOR, 2, 3-DIPHOSPHOGLYCERATE, OXYGEN TRANSPORT; OXYGEN TRANSPORT
method	X-RAY DIFFRACTION

rg_guinier	24.70 Å
rg_electron	23.45 Å
i0	64501500.00
molecular_weight	64785.0 kDa
excluded_volume	81788 ų
envelope_volume	95890 ų
shell_volume	32802 ų
envelope_diameter	70.1 Å
shell_rg	31.48 Å
envelope_rg	23.14 Å
shape_rg	23.45 Å
total_rg	24.34 Å
total_atoms	4575
n_residues	574
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	69.3 Å
rg_real	24.45 Å
rg_real_error	0.32 Å
i0_real	6.4500e+07
i0_real_error	7.3540e+05
rg_reciprocal	24.51 Å
i0_reciprocal	64500000.0000
total_estimate	0.9142
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	33.0 Å
skewness	0.002
kurtosis	-0.565
angular_range	— – 0.3200 Å−1
current_alpha	0.0000
highest_alpha	14620000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.975; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.968; Smooth: 0.989

Unit Cell

length_a	96.300 Å
length_b	98.080 Å
length_c	65.760 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

Symmetry

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

Refinement

resolution	2.500 Å
resolution_low	10.000 Å
r_factor	0.1690
r_work	0.1690
r_free	—

Diffraction

temperature

293.0 K

Files (7)

• pr_distribution /app/data/pr_computation/b8/1b86/pr_distribution.json
• pr_output /app/data/pr_computation/b8/1b86/1b86.pr.out
• pr_plot /app/data/visualization/pr_computation/b8/1b86/1b86_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/b8/1b86/1b86.dat
• saxs_fit /app/data/saxs_computation/b8/1b86/1b86.fit
• saxs_log /app/data/saxs_computation/b8/1b86/1b86.log
• saxs_plot /app/data/visualization/saxs_computation/b8/1b86/1b86_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/b8/1b86/1b86.fit
pddf	/app/data/pr_computation/b8/1b86/1b86.pr.out
profile	/app/data/saxs_computation/b8/1b86/1b86.dat