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1c2g

RECRUITING ZINC TO MEDIATE POTENT, SPECIFIC INHIBITION OF SERINE PROTEASES

Method: X-RAY DIFFRACTION D_max: 52.9 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c2g
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	17.05 Å
rg_electron	16.00 Å
i0	11379100.00
molecular_weight	24016.0 kDa
excluded_volume	29520 Å³
envelope_volume	32230 Å³
shell_volume	16573 Å³
envelope_diameter	54.2 Å
shell_rg	22.42 Å
envelope_rg	16.26 Å
shape_rg	16.00 Å
total_rg	16.97 Å
total_atoms	3276
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	52.9 Å
rg_real	17.04 Å
rg_real_error	0.08 Å
i0_real	1.1060e+07
i0_real_error	9.4240e+04
rg_reciprocal	16.94 Å
i0_reciprocal	11380000.0000
total_estimate	0.7039
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	21.6 Å
skewness	0.180
kurtosis	-0.339
angular_range	— – 0.4650 Å⁻¹
current_alpha	9.9500
highest_alpha	3048000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.908; Stabil: 0.926; Sysdev: 0.000; Positv: 1.000; Valcen: 0.989; Smooth: 0.682

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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	3987

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 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 HYDRATE
formula_weight	366.4 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	207

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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	1.650 Å
resolution_low	7.500 Å
r_factor	0.1580
r_work	0.1580
r_free	0.2000

fit	/app/data/saxs_computation/c2/1c2g/1c2g.fit
pddf	/app/data/pr_computation/c2/1c2g/1c2g.pr.out
profile	/app/data/saxs_computation/c2/1c2g/1c2g.dat