5DCH

Crystal structure of Pseudomonas aeruginosa DsbA E82I in complex with MIPS-0000851 (3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL-4-AMINE)

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	2013-07-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 1 21 1
Unit cell lengths	35.470, 63.100, 41.870
Unit cell angles	90.00, 98.31, 90.00

Refinement procedure

Resolution	35.098 - 1.447
R-factor	0.1373
Rwork	0.136
R-free	0.16320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h93
RMSD bond length	0.008
RMSD bond angle	1.148
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.100	35.100	1.470
High resolution limit [Å]	1.447	7.930	1.447
Rmerge	0.082	0.040	1.081
Rpim	0.032	0.019	0.435
Total number of observations	232922	1243	10234
Number of reflections	31349
<I/σ(I)>	14.1	33.3	2.3
Completeness [%]	96.4	96.7	92.1
Redundancy	7.4	5.9	7.1
CC(1/2)	0.998	0.995	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	20-29 % PEG 1500, 0.1 M MES