9S9K

S. islandicus CdvB (semi open)

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	2017-11-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97942
Spacegroup name	P 21 21 21
Unit cell lengths	54.716, 73.343, 97.679
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.737 - 2.200
R-factor	0.2258
Rwork	0.223
R-free	0.27730
Structure solution method	SAD
RMSD bond length	0.003
RMSD bond angle	0.540
Data scaling software	SCALA
Phasing software	CRANK2
Refinement software	PHENIX ((dev_2919: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.840	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.093	1.452
Rmeas	0.114	1.717
Rpim	0.045	0.658
Total number of observations		22841
Number of reflections	58536	3376
<I/σ(I)>	11	1.2
Completeness [%]	99.9
Redundancy	6.5	6.8
CC(1/2)	0.999	0.572

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	5% (v/v) 2-propanol, 1M ammonium sulphate or 0.2 M ammonium sulphate, 15% (w/v) PEG 4000, pH 3.5