5J4R

WELO5 SMALL MOLECULE HALOGENASE WITH NI(II) AND 2-OXOGLUTARATE

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	2015-10-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.54
Spacegroup name	I 2 2 2
Unit cell lengths	52.030, 102.770, 123.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.976 - 1.650
R-factor	0.1386
Rwork	0.138
R-free	0.16020
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.474
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	PHENIX ((dev_2328: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.980	1.600
High resolution limit [Å]	1.560	1.560
Rmerge	0.059	0.954
Number of reflections	83245
<I/σ(I)>	29.7	1.5
Completeness [%]	92.3	51.3
Redundancy	20.8	6.1
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1 part Well solution: 100mM 2-(N-morpholino)ethanesulfonic acid pH 5.5, 100 mM sodium chloride, 22% polyethylene glycol 6000 added to 1 part protein 27 mg/mL, 5 mM nickel chloride, 5 mM 2-oxoglutarate, 20 mM 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid, 5mM (6aS,9S,10aS)-6,6,9-trimethyl-9-vinyl-6a,7,8,10a-tetrahydro-5H-indeno[2,1-b]indol-10-one