4OB6

Complex structure of esterase rPPE S159A/W187H and substrate (S)-Ac-CPA

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	2013-10-30
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	95.438, 95.438, 88.297
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.742 - 1.700
R-factor	0.1652
Rwork	0.164
R-free	0.18120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yh2
RMSD bond length	0.007
RMSD bond angle	1.191
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]	33.742	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.067	0.042	0.412
Number of reflections	45435
<I/σ(I)>	16.2
Completeness [%]	100.0	99.8	100
Redundancy	16.7	16.6	16.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	16% (w/v) PEG 8000, 0.04M KH2PO4, 20% glycerol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K