4OU4

Crystal structure of esterase rPPE mutant S159A complexed with (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	2013-12-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	94.624, 94.624, 88.533
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.317 - 2.400
R-factor	0.1704
Rwork	0.167
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yh2
RMSD bond length	0.008
RMSD bond angle	1.122
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	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.167	0.070	0.800
Number of reflections	16307
<I/σ(I)>	6.6
Completeness [%]	100.0	99.8	100
Redundancy	8.6	8	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	16% (w/v) PEG8000, 0.04M KH2PO4, 20% glycerol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K