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1c2i

RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES

Method: X-RAY DIFFRACTION D_max: 52.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c2i
deposition_date	1999-07-21
title	RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES
keywords	;ZN(II)-MEDIATED SERINE PROTEASE INHIBITORS, PH DEPENDENCE, ZN(II) AFFINITY STUCTURE-BASED DRUG DESIGN, SERINE PROTEASE/INHIBITOR, 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	17.08 Å
rg_electron	16.02 Å
i0	11386700.00
molecular_weight	24010.0 kDa
excluded_volume	29501 Å³
envelope_volume	32149 Å³
shell_volume	16544 Å³
envelope_diameter	53.5 Å
shell_rg	22.38 Å
envelope_rg	16.26 Å
shape_rg	16.01 Å
total_rg	17.00 Å
total_atoms	3275
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	52.5 Å
rg_real	16.96 Å
rg_real_error	0.24 Å
i0_real	1.1390e+07
i0_real_error	1.2770e+05
rg_reciprocal	16.97 Å
i0_reciprocal	11390000.0000
total_estimate	0.8981
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	22.1 Å
skewness	0.122
kurtosis	-0.446
angular_range	— – 0.4650 Å⁻¹
current_alpha	0.0000
highest_alpha	3060000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.908; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.986; Smooth: 0.961

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	TRYPSIN
formula_weight	23324.3 kDa
ec_number	3.4.21.4
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3958

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	CHLORIDE ION
formula_weight	35.5 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	3

Entity 5 non-polymer

description	BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE
formula_weight	348.4 kDa
src_method	syn
entity_count	1

Entity 6 non-polymer

description	DIMETHYL SULFOXIDE
formula_weight	78.1 kDa
src_method	syn
entity_count	1

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	196

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6. Citations (1)

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length_a	55.000 Å
length_b	55.000 Å
length_c	109.760 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 31 2 1
int_tables_number	152
crystal_system	—

resolution	1.470 Å
resolution_low	7.500 Å
r_factor	0.1770
r_work	0.1770
r_free	0.2080

fit	/app/data/saxs_computation/c2/1c2i/1c2i.fit
pddf	/app/data/pr_computation/c2/1c2i/1c2i.pr.out
profile	/app/data/saxs_computation/c2/1c2i/1c2i.dat