5BR4

E. coli lactaldehyde reductase (FucO) M185C mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.7749
Spacegroup name	P 1 21 1
Unit cell lengths	69.697, 63.769, 91.674
Unit cell angles	90.00, 111.15, 90.00

Refinement procedure

Resolution	85.500 - 0.910
R-factor	0.12999
Rwork	0.129
R-free	0.14747
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rrm
RMSD bond length	0.021
RMSD bond angle	2.037
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.500	36.534	0.960
High resolution limit [Å]	0.909	2.870	0.910
Rmerge		0.015	2.250
Rmeas	0.077
Rpim	0.044	0.011	1.669
Total number of observations	1333897	45192	145409
Number of reflections	491073
<I/σ(I)>	8.8	54	0.4
Completeness [%]	91.8	94.9	74.6
Redundancy	2.7	2.8	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	12% PEG3350, 200 mM ammonium chloride