4OU5

Crystal structure of esterase rPPE mutant S159A/W187H

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	95.754, 95.754, 88.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.580 - 1.990
R-factor	0.1418
Rwork	0.140
R-free	0.17780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yh2
RMSD bond length	0.007
RMSD bond angle	1.041
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.3_1479)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.060
High resolution limit [Å]	1.990	4.290	1.990
Rmerge	0.122	0.041	0.883
Number of reflections	28983
<I/σ(I)>	7.8
Completeness [%]	99.9	99.7	100
Redundancy	17.8	17.8	17.2

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