5WK0

Crystal structure of the bacillithiol transferase BstA from Staphylococcus aureus.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 2
Unit cell lengths	66.019, 42.572, 50.414
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.526 - 1.335
R-factor	0.1524
Rwork	0.150
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cex
RMSD bond length	0.006
RMSD bond angle	0.794
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.400	1.340
High resolution limit [Å]	1.335	1.335
Rmerge	0.079	0.770
Number of reflections	32630	319
<I/σ(I)>	13.3	2.3
Completeness [%]	98.9	96.1
Redundancy	7.7	7.5
CC(1/2)	1.000	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	295	0.1 M sodium acetate trihydrate 20% (+/-) 2-methyl-2,4-dimethyl pentanediol