5T22

WELO5 SMALL MOLECULE HALOGENASE WITH NI(II) AND 2-OXOGLUTARATE P 21 CRYSTAL FORM

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 PILATUS 6M-F
Wavelength(s)	0.97960
Spacegroup name	P 1 21 1
Unit cell lengths	47.948, 80.040, 73.498
Unit cell angles	90.00, 96.76, 90.00

Refinement procedure

Resolution	72.987 - 1.750
R-factor	0.1904
Rwork	0.189
R-free	0.22060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j4r
RMSD bond length	0.011
RMSD bond angle	1.070
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.26)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.990	72.990	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.186	0.089	1.325
Rmeas	0.203
Rpim	0.081
Total number of observations	338723
Number of reflections	55617
<I/σ(I)>	6
Completeness [%]	100.0	99.9	99.9
Redundancy	6.1	6	5.8
CC(1/2)	0.991	0.990	0.348

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M CALCIUM CHLORIDE, 20% (W/V) POLYETHYLENE GLYCOL 3350, PROTEIN 27 MG/ML, 5MM NICKEL CHLORIDE, 5 MM 2-OXOGLUTARATE, 20MM HEPES, 5MM (6aS,9S,10aS)-6,6,9-trimethyl-9-vinyl-6a,7,8,10a-tetrahydro-5H-indeno[2,1-b]indol-10-one