3BD2

Crystal Structure of Staphylococcus aureus DsbA E96Q

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-10-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 65
Unit cell lengths	72.418, 72.418, 92.684
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 1.810
Rwork	0.243
R-free	0.25500
Starting model (for MR)	3bci
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.210	1.870
High resolution limit [Å]	1.810	1.810
Rmerge	0.039	0.264
Number of reflections	24249
<I/σ(I)>	39.1	4.1
Completeness [%]	96.0	84.8
Redundancy	4.5	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	28-30% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K