7WG1

DVAA-KlAte1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-16
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.10000
Spacegroup name	P 21 21 21
Unit cell lengths	69.088, 107.736, 161.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.160 - 2.190
R-factor	0.1802
Rwork	0.178
R-free	0.23400
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.111
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.190	2.200
Rmerge	0.158	0.733
Rmeas	0.174	0.847
Rpim	0.072	0.414
Number of reflections	62337	3042
<I/σ(I)>	8.773	1.038
Completeness [%]	99.9	99
Redundancy	5.7	3.9
CC(1/2)	0.994	0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	120mM alcohols (Molecular dimensions), 100mM buffer system 2 pH 7.5 (Molecular dimensions), 37.5% (v/v) precipitant Mix 4 (Molecular dimensions)