4K2D

Crystal structure of Burkholderia Pseudomallei DsbA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	59.320, 62.300, 68.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.921 - 1.900
R-factor	0.1603
Rwork	0.159
R-free	0.19280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.303
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.174	44.921	2.000
High resolution limit [Å]	1.500	6.010	1.900
Rmerge		0.037	0.732
Total number of observations		4611	20696
Number of reflections	20726
<I/σ(I)>	10.1	16.6	1
Completeness [%]	100.0	99.5	100
Redundancy	6.8	6.2	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.29 M sodium dihydrogen phosphate, 1.0 M potassium hydrogen phosphate, VAPOR DIFFUSION, HANGING DROP, temperature 298K