5VYO

The complex structure of Burkholderia pseudomallei DsbA bound to a peptide

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	2016-08-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 1
Unit cell lengths	56.794, 59.684, 71.759
Unit cell angles	89.49, 67.79, 81.03

Refinement procedure

Resolution	41.309 - 2.490
R-factor	0.2001
Rwork	0.197
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k2d
RMSD bond length	0.002
RMSD bond angle	0.487
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.870	58.870	2.620
High resolution limit [Å]	2.490	7.870	2.490
Rmerge	0.111	0.040	0.454
Rmeas	0.129	0.047	0.529
Rpim	0.066	0.024	0.270
Number of reflections	29113
<I/σ(I)>	10.3
Completeness [%]	96.6	97.1	87.7
Redundancy	3.8	3.8	3.7
CC(1/2)	0.993	0.998	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.1 M HEPES, pH 7.0, 0.5% v/v Jeffamine ED-2001, 1.74 M sodium malonate, pH 7.0