5B12

Crystal structure of the B-type halohydrin hydrogen-halide-lyase mutant F71W/Q125T/D199H from Corynebacterium sp. N-1074

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	95
Detector technology	CCD
Collection date	2012-06-17
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	120.913, 215.005, 104.864
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.130 - 1.721
R-factor	0.1635
Rwork	0.162
R-free	0.19440
RMSD bond length	0.009
RMSD bond angle	0.964
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.10_2152: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.780
High resolution limit [Å]	1.720	1.720
Rmerge		0.287
Number of reflections	143723
<I/σ(I)>	37.4	11.6
Completeness [%]	99.8	100
Redundancy	12.7	12.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	PEG400, ammonium sulfate, 2-propanol, PEPES