PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA-NITROBENZENESULPHONYL -3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE

entry_id	1e36
deposition_date	2000-06-06
title	PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA-NITROBENZENESULPHONYL -3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE
keywords	HYDROLASE(SERINE PROTEASE), SERINE PROTEASE, HYDROLASE, SERINE PROTEINASE; HYDROLASE(SERINE PROTEASE)
method	X-RAY DIFFRACTION

rg_guinier	17.76 Å
rg_electron	16.50 Å
i0	13560500.00
molecular_weight	26392.0 kDa
excluded_volume	32493 ų
envelope_volume	36221 ų
shell_volume	17856 ų
envelope_diameter	54.0 Å
shell_rg	23.24 Å
envelope_rg	16.82 Å
shape_rg	16.49 Å
total_rg	17.50 Å
total_atoms	1851
n_residues	240
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	54.2 Å
rg_real	17.62 Å
rg_real_error	0.19 Å
i0_real	1.3560e+07
i0_real_error	1.6600e+05
rg_reciprocal	17.64 Å
i0_reciprocal	13560000.0000
total_estimate	0.8993
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.1 Å
skewness	0.108
kurtosis	-0.449
angular_range	— – 0.4500 Å−1
current_alpha	0.0000
highest_alpha	3668000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.910; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.974

Unit Cell

length_a	50.170 Å
length_b	57.560 Å
length_c	74.410 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

Symmetry

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

Refinement

resolution	1.700 Å
resolution_low	18.300 Å
r_factor	—
r_work	0.1830
r_free	0.2200

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/e3/1e36/pr_distribution.json
• pr_output /app/data/pr_computation/e3/1e36/1e36.pr.out
• pr_plot /app/data/visualization/pr_computation/e3/1e36/1e36_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/e3/1e36/1e36.dat
• saxs_fit /app/data/saxs_computation/e3/1e36/1e36.fit
• saxs_log /app/data/saxs_computation/e3/1e36/1e36.log
• saxs_plot /app/data/visualization/saxs_computation/e3/1e36/1e36_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/e3/1e36/1e36.fit
pddf	/app/data/pr_computation/e3/1e36/1e36.pr.out
profile	/app/data/saxs_computation/e3/1e36/1e36.dat