5TRQ

WELO5 SMALL MOLECULE HALOGENASE WITH NI(II) AND SUCCINATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	P 1
Unit cell lengths	46.063, 46.066, 74.437
Unit cell angles	91.77, 90.54, 108.71

Refinement procedure

Resolution	38.217 - 1.300
R-factor	0.1885
Rwork	0.188
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j4r
RMSD bond length	0.014
RMSD bond angle	1.205
Data reduction software	xia2
Data scaling software	Aimless (0.5.26)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.220	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.045	0.959
Number of reflections	135629
<I/σ(I)>	10.2	1.1
Completeness [%]	95.1	92.2
Redundancy	3.5	3.5
CC(1/2)	0.999	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1M MES PH6.0, 0.2M CALCIUM ACETATE, 20% (W/V) POLYETHYLENE GLYCOL 8000, PROTEIN 27 MG/ML, 5MM NICKEL CHLORIDE, 5MM SUCCINATE, 20 MM HEPES