1VA4

Pseudomonas fluorescens aryl esterase

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1A8S

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1% PEG 400, 1.65M (NH4)2SO4, 0.1M HEPES , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
4.3	71.41

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 146.04	α = 90
b = 146.04	β = 90
c = 129.88	γ = 120

Symmetry
Space Group	P 32

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	IMAGE PLATE	RIGAKU RAXIS HTC	Osmic mirrors	2003-04-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	1.8	48.8	95.2	0.066	14	5.04	285139	271452	1	1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.804	1.851	65.8		0.247	3.7	2.43	1314

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1A8S	1.804	48.53	285139	271452	27113	95.15	0.175	0.202	RANDOM	18.672

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]
0.01	0.01		0.01		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.553
r_scangle_it	4.273
r_scbond_it	2.729
r_angle_refined_deg	1.59
r_mcangle_it	1.489
r_mcbond_it	0.852
r_nbd_refined	0.214
r_symmetry_vdw_refined	0.149
r_chiral_restr	0.132
r_xyhbond_nbd_refined	0.127

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.553
r_scangle_it	4.273
r_scbond_it	2.729
r_angle_refined_deg	1.59
r_mcangle_it	1.489
r_mcbond_it	0.852
r_nbd_refined	0.214
r_symmetry_vdw_refined	0.149
r_chiral_restr	0.132
r_xyhbond_nbd_refined	0.127
r_symmetry_hbond_refined	0.125
r_bond_refined_d	0.023
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	12714
Nucleic Acid Atoms
Solvent Atoms	1362
Heterogen Atoms	120

Software

Software
Software Name	Purpose
REFMAC	refinement
CrystalClear	data reduction
d*TREK	data scaling
MOLREP	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.