1QGF | pdb_00001qgf

PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3R, 4S)N-PARA-TOLUENESULPHONYL-3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3EST	PDB ENTRY 3EST

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5		25MM SODIUM SULPHATE, 25MM SODIUM ACETATE, PH 5.0; THEN SOAKED IN 25 MM SODIUM SULPHATE, 50MM SODIUM ACETATE, 20 MG/ML GAMMA-LACTAM, 10% (V/V) DMSO, PH 5.0 FOR 24 HOURS, pH 5.00

Crystal Properties
Matthews coefficient	Solvent content
2.05	30.1

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 50.22	α = 90
b = 57.63	β = 90
c = 74.48	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH	YALE-TYPE MIRRORS	1996-03-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.7	20.76	97.6	0.036	16.82	3.88		23759			13.94

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.7	1.74	95.2		0.111	12.12	3.37

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work (Depositor)	R-Free (Depositor)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	OTHER	THROUGHOUT	PDB ENTRY 3EST	1.7	20.8	23759	941	97.6	0.183	0.21	RANDOM	14.11

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
1.066	0.321			-1.08

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	22.1
p_staggered_tor	12.5
p_planar_tor	4.1
p_scangle_it	3.298
p_mcangle_it	2.303
p_scbond_it	2.196
p_mcbond_it	1.747
p_multtor_nbd	0.234
p_singtor_nbd	0.169
p_xyhbond_nbd	0.108

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1816
Nucleic Acid Atoms
Solvent Atoms	159
Heterogen Atoms	27

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
X-PLOR	model building
REFMAC	refinement
X-PLOR	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.