5D6V

PduJ K25A mutant, from Salmonella enterica serovar Typhimurium LT2, PduJ mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-13
Detector	PSI PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	P 6
Unit cell lengths	67.870, 67.870, 26.480
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	58.780 - 1.500
R-factor	0.1935
Rwork	0.191
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.170
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.6)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.780		1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.062	0.036	0.564
Rmeas	0.066	0.038	0.625
Total number of observations	104768
Number of reflections	11398	147	829
<I/σ(I)>	18.08	45.1	2.79
Completeness [%]	99.9	100	99.5
Redundancy	9.2		5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1M MES sodium salt pH 6.5, 2.0M Ammonium sulfate, 5% w/v PEG 400