7CCJ

Sulfur binding domain of SprMcrA complexed with phosphorothioated DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-03-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	97.729, 105.279, 116.414
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.726 - 3.300
R-factor	0.2435
Rwork	0.241
R-free	0.29370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zmo
RMSD bond length	0.003
RMSD bond angle	0.627
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.420
High resolution limit [Å]	3.300	7.100	3.300
Rmerge	0.450	0.132	1.551
Rmeas	0.468	0.138	1.610
Rpim	0.129	0.040	0.430
Total number of observations	122806
Number of reflections	9347	1008	923
<I/σ(I)>	1.2
Completeness [%]	100.0	99.7	100
Redundancy	13.1	12	13.9
CC(1/2)		0.995	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	Tris-HCl pH 8.5, PEG 8000