X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH THE INHIBITOR SDZ 229-357

entry_id	1bhx
deposition_date	1998-06-10
title	X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH THE INHIBITOR SDZ 229-357
keywords	SERINE PROTEASE; SERINE PROTEASE
method	X-RAY DIFFRACTION

rg_guinier	19.01 Å
rg_electron	17.80 Å
i0	19666700.00
molecular_weight	33576.0 kDa
excluded_volume	41952 ų
envelope_volume	46865 ų
shell_volume	21079 ų
envelope_diameter	59.0 Å
shell_rg	24.98 Å
envelope_rg	18.14 Å
shape_rg	17.80 Å
total_rg	18.80 Å
total_atoms	2359
n_residues	287
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	57.8 Å
rg_real	18.84 Å
rg_real_error	0.22 Å
i0_real	1.9670e+07
i0_real_error	2.1720e+05
rg_reciprocal	18.87 Å
i0_reciprocal	19670000.0000
total_estimate	0.8985
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.9 Å
skewness	0.061
kurtosis	-0.480
angular_range	— – 0.4200 Å−1
current_alpha	0.0000
highest_alpha	7772000.0000
n_real_points	73
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.902; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.975; Smooth: 0.996

Unit Cell

length_a	71.000 Å
length_b	72.200 Å
length_c	73.100 Å
angle_alpha	90.00 °
angle_beta	100.70 °
angle_gamma	90.00 °
z_pdb	4

Symmetry

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

Refinement

resolution	2.300 Å
resolution_low	8.000 Å
r_factor	0.1870
r_work	0.1870
r_free	0.2320

Diffraction

temperature

293.0 K

Files (7)

• pr_distribution /app/data/pr_computation/bh/1bhx/pr_distribution.json
• pr_output /app/data/pr_computation/bh/1bhx/1bhx.pr.out
• pr_plot /app/data/visualization/pr_computation/bh/1bhx/1bhx_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/bh/1bhx/1bhx.dat
• saxs_fit /app/data/saxs_computation/bh/1bhx/1bhx.fit
• saxs_log /app/data/saxs_computation/bh/1bhx/1bhx.log
• saxs_plot /app/data/visualization/saxs_computation/bh/1bhx/1bhx_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/bh/1bhx/1bhx.fit
pddf	/app/data/pr_computation/bh/1bhx/1bhx.pr.out
profile	/app/data/saxs_computation/bh/1bhx/1bhx.dat