The catalytic domain of human plasma kallikrein with peptide inhibitor 070

entry_id	9vwt
deposition_date	2025-07-17
title	The catalytic domain of human plasma kallikrein with peptide inhibitor 070
keywords	S1 pocket, serine protease, hereditary angioedema, peptide inhibitor, PEPTIDE BINDING PROTEIN; PEPTIDE BINDING PROTEIN
method	X-RAY DIFFRACTION

rg_guinier	17.86 Å
rg_electron	16.83 Å
i0	25753700.00
molecular_weight	25935.0 kDa
excluded_volume	25055 ų
envelope_volume	38995 ų
shell_volume	18751 ų
envelope_diameter	59.0 Å
shell_rg	23.68 Å
envelope_rg	17.21 Å
shape_rg	16.81 Å
total_rg	17.63 Å
total_atoms	1961
n_residues	230
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	56.8 Å
rg_real	17.71 Å
rg_real_error	0.29 Å
i0_real	2.5750e+07
i0_real_error	2.8330e+05
rg_reciprocal	17.73 Å
i0_reciprocal	25750000.0000
total_estimate	0.8087
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.0 Å
skewness	0.146
kurtosis	-0.386
angular_range	— – 0.4450 Å−1
current_alpha	0.0000
highest_alpha	9940000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.842; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.000

Unit Cell

length_a	91.037 Å
length_b	91.037 Å
length_c	57.480 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

Symmetry

space_group	P 65
int_tables_number	170
crystal_system	—

Refinement

resolution	1.770 Å
resolution_low	32.530 Å
r_factor	0.1851
r_work	0.1840
r_free	0.2099

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/vw/9vwt/pr_distribution.json
• pr_output /app/data/pr_computation/vw/9vwt/9vwt.pr.out
• pr_plot /app/data/visualization/pr_computation/vw/9vwt/9vwt_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/vw/9vwt/9vwt.dat
• saxs_fit /app/data/saxs_computation/vw/9vwt/9vwt.fit
• saxs_log /app/data/saxs_computation/vw/9vwt/9vwt.log
• saxs_plot /app/data/visualization/saxs_computation/vw/9vwt/9vwt_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/vw/9vwt/9vwt.fit
pddf	/app/data/pr_computation/vw/9vwt/9vwt.pr.out
profile	/app/data/saxs_computation/vw/9vwt/9vwt.dat