4ZL7

Crystal structure of Pseudomonas aeruginosa DsbA E82I: Crystal I

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	2013-02-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 1 21 1
Unit cell lengths	35.340, 62.310, 41.620
Unit cell angles	90.00, 97.56, 90.00

Refinement procedure

Resolution	41.258 - 1.922
R-factor	0.1612
Rwork	0.159
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h93
RMSD bond length	0.012
RMSD bond angle	1.341
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.670	41.258	2.030
High resolution limit [Å]	1.920	6.080	1.920
Rmerge		0.035	0.405
Rmeas	0.096
Rpim	0.051	0.022	0.258
Total number of observations	47377	1612	6746
Number of reflections	13668
<I/σ(I)>	7.8	20.4	2.8
Completeness [%]	99.1	99.8	99.5
Redundancy	3.6	3.5	3.4

Crystallization Conditions

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