5GMR

Crystal structure of the mutant M3+S202W/I203F of the esterase E40

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 1
Unit cell lengths	63.133, 73.679, 85.553
Unit cell angles	67.54, 68.32, 76.86

Refinement procedure

Resolution	40.007 - 1.800
R-factor	0.1695
Rwork	0.168
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xvc
RMSD bond length	0.006
RMSD bond angle	0.999
Data scaling software	HKL-3000
Phasing software	SHELXDE
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.071
Number of reflections	118334
<I/σ(I)>	19.613
Completeness [%]	96.6
Redundancy	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M succinic acid (pH 6.5), 15% (w/v) PEG 3350