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1crl

;INSIGHTS INTO INTERFACIAL ACTIVATION FROM AN 'OPEN' STRUCTURE OF CANDIDA RUGOSA LIPASE ;

Method: X-RAY DIFFRACTION D_max: 71.2 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1crl
deposition_date	1993-03-02
title	;INSIGHTS INTO INTERFACIAL ACTIVATION FROM AN 'OPEN' STRUCTURE OF CANDIDA RUGOSA LIPASE ;
keywords	HYDROLASE(CARBOXYLIC ESTERASE); HYDROLASE(CARBOXYLIC ESTERASE)
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	23.26 Å
rg_electron	22.16 Å
i0	54242900.00
molecular_weight	57690.0 kDa
excluded_volume	72135 Å³
envelope_volume	80618 Å³
shell_volume	29161 Å³
envelope_diameter	72.0 Å
shell_rg	30.13 Å
envelope_rg	22.28 Å
shape_rg	22.12 Å
total_rg	23.12 Å
total_atoms	4064
n_residues	534
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	71.2 Å
rg_real	23.10 Å
rg_real_error	0.44 Å
i0_real	5.4240e+07
i0_real_error	7.7050e+05
rg_reciprocal	23.14 Å
i0_reciprocal	54240000.0000
total_estimate	0.9041
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	29.6 Å
skewness	0.124
kurtosis	-0.467
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	10900000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.923; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.999

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	LIPASE
formula_weight	57133.9 kDa
ec_number	3.1.1.3
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4374

APTATLANGDTITGLNAIINEAFLGIPFAEPPVGNLRFKDPVPYSGSLDGQKFTSYGPSCMQQNPEGTYEENLPKAALDLVMQSKVFEAVSPSSEDCLTINVVRPPGTKAGANLPVMLWIFGGGFEVGGTSTFPPAQMITKSIAMGKPIIHVSVNYRVSSWGFLAGDEIKAEGSANAGLKDQRLGMQWVADNIAAFGGDPTKVTIFGESAGSMSVMCHILWNDGDNTYKGKPLFRAGIMQSGAMVPSDAVDGIYGNEIFDLLASNAGCGSASDKLACLRGVSSDTLEDATNNTPGFLAYSSLRLSYLPRPDGVNITDDMYALVREGKYANIPVIIGDQNDEGTFFGTSSLNVTTDAQAREYFKQSFVHASDAEIDTLMTAYPGDITQGSPFDTGILNALTPQFKRISAVLGDLGFTLARRYFLNHYTGGTKYSFLSKQLSGLPVLGTFHSNDIVFQDYLLGSGSLIYNNAFIAFATDLDPNTAGLLVKWPEYTSSSQSGNNLMMINALGLYTGKDNFRTAGYDALFSNPPSFFV

Source

organism	Candida rugosa
ncbi_taxonomy_id	5481

Entity 2 branched

description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	424.4 kDa
src_method	man
entity_count	1

Entity 3 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	man
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	310

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6. Citations (2)

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length_a	64.900 Å
length_b	97.500 Å
length_c	175.600 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 2 2 21
int_tables_number	20
crystal_system	—

resolution	2.060 Å
resolution_low	— Å
r_factor	0.1340
r_work	0.1340
r_free	—

fit	/app/data/saxs_computation/cr/1crl/1crl.fit
pddf	/app/data/pr_computation/cr/1crl/1crl.pr.out
profile	/app/data/saxs_computation/cr/1crl/1crl.dat