CRYSTAL STRUCTURE OF THE BPTI ALA16LEU MUTANT IN COMPLEX WITH BOVINE TRYPSIN

entry_id	1ejm
deposition_date	2000-03-03
title	CRYSTAL STRUCTURE OF THE BPTI ALA16LEU MUTANT IN COMPLEX WITH BOVINE TRYPSIN
keywords	Complex, HYDROLASE-INHIBITOR COMPLEX; HYDROLASE/INHIBITOR
method	X-RAY DIFFRACTION

rg_guinier	32.98 Å
rg_electron	32.45 Å
i0	144017000.00
molecular_weight	90814.0 kDa
excluded_volume	111560 ų
envelope_volume	138980 ų
shell_volume	36487 ų
envelope_diameter	117.9 Å
shell_rg	38.30 Å
envelope_rg	32.45 Å
shape_rg	32.43 Å
total_rg	32.97 Å
total_atoms	6324
n_residues	843
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	109.5 Å
rg_real	33.04 Å
rg_real_error	0.88 Å
i0_real	1.4400e+08
i0_real_error	2.3570e+06
rg_reciprocal	33.02 Å
i0_reciprocal	144000000.0000
total_estimate	0.8932
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	34.2 Å
skewness	0.310
kurtosis	-0.530
angular_range	— – 0.2400 Å−1
current_alpha	0.0000
highest_alpha	27000000.0000
n_real_points	49
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.904; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.923; Smooth: 0.974

Unit Cell

length_a	180.870 Å
length_b	180.870 Å
length_c	170.510 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	48

Symmetry

space_group	I 41 2 2
int_tables_number	98
crystal_system	—

Refinement

resolution	1.850 Å
resolution_low	15.000 Å
r_factor	0.2120
r_work	0.2110
r_free	0.2330

Diffraction

temperature

120.0 K

Files (7)

• pr_distribution /app/data/pr_computation/ej/1ejm/pr_distribution.json
• pr_output /app/data/pr_computation/ej/1ejm/1ejm.pr.out
• pr_plot /app/data/visualization/pr_computation/ej/1ejm/1ejm_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/ej/1ejm/1ejm.dat
• saxs_fit /app/data/saxs_computation/ej/1ejm/1ejm.fit
• saxs_log /app/data/saxs_computation/ej/1ejm/1ejm.log
• saxs_plot /app/data/visualization/saxs_computation/ej/1ejm/1ejm_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/ej/1ejm/1ejm.fit
pddf	/app/data/pr_computation/ej/1ejm/1ejm.pr.out
profile	/app/data/saxs_computation/ej/1ejm/1ejm.dat