6IA5

Crystal Structure Analysis of Bacillus subtilis 168 XepA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97722
Spacegroup name	P 21 21 21
Unit cell lengths	90.612, 126.028, 151.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	96.880 - 1.880
R-factor	0.17374
Rwork	0.172
R-free	0.21234
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6i56
RMSD bond length	0.006
RMSD bond angle	1.307
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.900	2.070
High resolution limit [Å]	1.880	1.880
Rmerge	0.088	0.790
Rpim	0.044	0.319
Number of reflections	100269	33451
<I/σ(I)>	9.8	1.8
Completeness [%]	92.2	21.3
Redundancy	11.2	6.7
CC(1/2)	0.998	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	Mg acetate, KCl, PEG Smear High, MES