;CRYSTAL STRUCTURE OF THE COMPLEX OF INTERLEUKIN-1BETA CONVERTING ENZYME (ICE) WITH A PEPTIDE BASED INHIBITOR, (3S )-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL }AMINO)-4-OXOBUTANAMIDE ;

entry_id	1bmq
deposition_date	1998-07-24
title	;CRYSTAL STRUCTURE OF THE COMPLEX OF INTERLEUKIN-1BETA CONVERTING ENZYME (ICE) WITH A PEPTIDE BASED INHIBITOR, (3S )-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL }AMINO)-4-OXOBUTANAMIDE ;
keywords	CASPASE, HYDROLASE; HYDROLASE
method	X-RAY DIFFRACTION

rg_guinier	19.67 Å
rg_electron	18.59 Å
i0	15752100.00
molecular_weight	29574.0 kDa
excluded_volume	36912 ų
envelope_volume	43421 ų
shell_volume	19418 ų
envelope_diameter	72.6 Å
shell_rg	25.32 Å
envelope_rg	19.36 Å
shape_rg	18.59 Å
total_rg	19.56 Å
total_atoms	2070
n_residues	255
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	67.4 Å
rg_real	19.59 Å
rg_real_error	0.53 Å
i0_real	1.5750e+07
i0_real_error	2.0660e+05
rg_reciprocal	19.60 Å
i0_reciprocal	15750000.0000
total_estimate	0.7887
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	25.6 Å
skewness	0.273
kurtosis	-0.213
angular_range	— – 0.4050 Å−1
current_alpha	0.0000
highest_alpha	3014000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.755; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.986; Smooth: 0.000

Unit Cell

length_a	64.700 Å
length_b	64.700 Å
length_c	161.400 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

Symmetry

space_group	P 43 21 2
int_tables_number	96
crystal_system	—

Refinement

resolution	2.500 Å
resolution_low	8.000 Å
r_factor	0.2330
r_work	0.2330
r_free	0.3170

Diffraction

temperature

293.0 K

Files (7)

• pr_distribution /app/data/pr_computation/bm/1bmq/pr_distribution.json
• pr_output /app/data/pr_computation/bm/1bmq/1bmq.pr.out
• pr_plot /app/data/visualization/pr_computation/bm/1bmq/1bmq_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/bm/1bmq/1bmq.dat
• saxs_fit /app/data/saxs_computation/bm/1bmq/1bmq.fit
• saxs_log /app/data/saxs_computation/bm/1bmq/1bmq.log
• saxs_plot /app/data/visualization/saxs_computation/bm/1bmq/1bmq_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/bm/1bmq/1bmq.fit
pddf	/app/data/pr_computation/bm/1bmq/1bmq.pr.out
profile	/app/data/saxs_computation/bm/1bmq/1bmq.dat