;Crystal structure of cathepsin b inhibited with CA030 at 2.1 angstroms resolution: A basis for the design of specific epoxysuccinyl inhibitors ;

entry_id	1csb
deposition_date	1994-12-09
title	;Crystal structure of cathepsin b inhibited with CA030 at 2.1 angstroms resolution: A basis for the design of specific epoxysuccinyl inhibitors ;
keywords	PAPAIN-LIKE LYSOSOMAL DICARBOXY-PEPTIDASE, HYDROLASE-HYDROLASE INHIBITOR complex; HYDROLASE/HYDROLASE INHIBITOR
method	X-RAY DIFFRACTION

rg_guinier	29.68 Å
rg_electron	29.50 Å
i0	55495000.00
molecular_weight	55972.0 kDa
excluded_volume	68681 ų
envelope_volume	84682 ų
shell_volume	24836 ų
envelope_diameter	101.4 Å
shell_rg	35.26 Å
envelope_rg	29.28 Å
shape_rg	29.48 Å
total_rg	30.07 Å
total_atoms	3928
n_residues	504
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	97.2 Å
rg_real	29.90 Å
rg_real_error	0.79 Å
i0_real	5.5500e+07
i0_real_error	9.3870e+05
rg_reciprocal	29.81 Å
i0_reciprocal	55490000.0000
total_estimate	0.5933
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	23.8 Å
skewness	0.407
kurtosis	-0.714
angular_range	— – 0.2650 Å−1
current_alpha	0.0000
highest_alpha	15870000.0000
n_real_points	54
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.666; Stabil: 1.000; Sysdev: 0.050; Positv: 1.000; Valcen: 0.707; Smooth: 0.853

Unit Cell

length_a	86.510 Å
length_b	34.150 Å
length_c	85.530 Å
angle_alpha	90.00 °
angle_beta	103.10 °
angle_gamma	90.00 °
z_pdb	4

Symmetry

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

Refinement

resolution	2.000 Å
resolution_low	8.000 Å
r_factor	0.1940
r_work	0.1940
r_free	—

Files (7)

• pr_distribution /app/data/pr_computation/cs/1csb/pr_distribution.json
• pr_output /app/data/pr_computation/cs/1csb/1csb.pr.out
• pr_plot /app/data/visualization/pr_computation/cs/1csb/1csb_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/cs/1csb/1csb.dat
• saxs_fit /app/data/saxs_computation/cs/1csb/1csb.fit
• saxs_log /app/data/saxs_computation/cs/1csb/1csb.log
• saxs_plot /app/data/visualization/saxs_computation/cs/1csb/1csb_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/cs/1csb/1csb.fit
pddf	/app/data/pr_computation/cs/1csb/1csb.pr.out
profile	/app/data/saxs_computation/cs/1csb/1csb.dat