3R3Y

Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - His280Asn/Fluoroacetate

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	15-24% PEG3350, 0.1-0.2M CaCl2 and 0.1M Tris-HCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.8

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 41.76	α = 90
b = 79.33	β = 103.2
c = 85.01	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray					2010-04-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-C	0.978700	APS	14-BM-C

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	1.15	82.76	90.6	0.049	15.24			172884		-3	13.74

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	1.15	1.18	71.2		0.17	3.35

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.15	41.38	172880	8724	90.59	0.1528	0.151	0.187	RANDOM	13.6259

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]
-0.29		0.16	0.96		-0.6

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.993
r_dihedral_angle_4_deg	16.663
r_dihedral_angle_3_deg	13.091
r_dihedral_angle_1_deg	6.466
r_scangle_it	6.226
r_scbond_it	4.636
r_mcangle_it	3.378
r_mcbond_it	2.518
r_angle_refined_deg	2.196
r_rigid_bond_restr	2.087

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.993
r_dihedral_angle_4_deg	16.663
r_dihedral_angle_3_deg	13.091
r_dihedral_angle_1_deg	6.466
r_scangle_it	6.226
r_scbond_it	4.636
r_mcangle_it	3.378
r_mcbond_it	2.518
r_angle_refined_deg	2.196
r_rigid_bond_restr	2.087
r_angle_other_deg	1.251
r_mcbond_other	0.91
r_chiral_restr	0.158
r_bond_refined_d	0.026
r_gen_planes_refined	0.015
r_gen_planes_other	0.003
r_bond_other_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4657
Nucleic Acid Atoms
Solvent Atoms	463
Heterogen Atoms	3

Software

Software
Software Name	Purpose
XSCALE	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
XDS	data reduction
PHASER	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 R01GM133198.