4ZWU

Crystal structure of organophosphate anhydrolase/prolidase mutant Y212F, V342L, I215Y

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	102.890, 68.846, 139.394
Unit cell angles	90.00, 109.58, 90.00

Refinement procedure

Resolution	48.470 - 2.200
R-factor	0.1724
Rwork	0.170
R-free	0.21890
RMSD bond length	0.002
RMSD bond angle	0.604
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.083	0.046	0.284
Rmeas	0.094	0.052	0.340
Rpim	0.042	0.024	0.182
Total number of observations	209219
Number of reflections	46682
<I/σ(I)>	8.8
Completeness [%]	98.7	99.8	82.8
Redundancy	4.5	4.7	2.8
CC(1/2)		0.998	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	4% PEG 4,000, 20% Isopropanol, 11 mM BaCl2