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1btx

Episelection: Novel Ki ~Nanomolar Inhibitors of Serine Proteases Selected by Binding or Chemistry on an Enzyme Surface

Method: X-RAY DIFFRACTION D_max: 60.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1btx
deposition_date	1995-05-17
title	Episelection: Novel Ki ~Nanomolar Inhibitors of Serine Proteases Selected by Binding or Chemistry on an Enzyme Surface
keywords	TRIPEPTIDEBORONATE ETHYL ESTER INHIBITED, SERINE PROTEINASE, HYDROLASE-HYDROLASE INHIBITOR COMPLEX; HYDROLASE/HYDROLASE INHIBITOR
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	17.03 Å
rg_electron	16.17 Å
i0	17288200.00
molecular_weight	22550.0 kDa
excluded_volume	23153 Å³
envelope_volume	32514 Å³
shell_volume	16627 Å³
envelope_diameter	63.0 Å
shell_rg	22.46 Å
envelope_rg	16.42 Å
shape_rg	16.30 Å
total_rg	16.71 Å
total_atoms	2047
n_residues	223
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	60.0 Å
rg_real	16.92 Å
rg_real_error	0.38 Å
i0_real	1.7290e+07
i0_real_error	2.0160e+05
rg_reciprocal	16.93 Å
i0_reciprocal	17290000.0000
total_estimate	0.7680
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	21.3 Å
skewness	0.166
kurtosis	-0.395
angular_range	— – 0.4650 Å⁻¹
current_alpha	0.0000
highest_alpha	6087000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.664; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	BETA-TRYPSIN
formula_weight	24013.0 kDa
ec_number	3.4.21.4
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2795

VDDDDKIVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

Entity 2 non-polymer

description	N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide
formula_weight	472.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	199

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6. Citations (6)

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length_a	54.840 Å
length_b	58.610 Å
length_c	67.470 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.700 Å
resolution_low	8.000 Å
r_factor	0.1400
r_work	0.1400
r_free	—

fit	/app/data/saxs_computation/bt/1btx/1btx.fit
pddf	/app/data/pr_computation/bt/1btx/1btx.pr.out
profile	/app/data/saxs_computation/bt/1btx/1btx.dat