4OB7

Crystal structure of esterase rPPE mutant W187H

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-07-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	95.372, 95.372, 88.337
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.962 - 1.650
R-factor	0.1571
Rwork	0.156
R-free	0.17250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yh2
RMSD bond length	0.006
RMSD bond angle	1.060
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.962	50.000	1.710
High resolution limit [Å]	1.650	3.550	1.650
Rmerge	0.066	0.037	0.496
Number of reflections	49350
<I/σ(I)>	16.9
Completeness [%]	99.5	99.9	97.6
Redundancy	15.4	15.9	11.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1M Hepes/Mops-Na, pH 7.5, 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.03M MgCl2, 0.03M CaCl2, VAPOR DIFFUSION, SITTING DROP, temperature 291K