3NGK

PduA from Salmonella enterica Typhimurium

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	CCD
Collection date	2010-02-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9794
Spacegroup name	P 6 2 2
Unit cell lengths	67.152, 67.152, 69.204
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.576 - 2.261
R-factor	0.257
Rwork	0.254
R-free	0.28460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i6p
RMSD bond length	0.002
RMSD bond angle	0.592
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (dev_403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.000	90.000	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.271	0.181	0.476
Number of reflections	3039
<I/σ(I)>	3.8
Completeness [%]	66.2	97.4	18.3
Redundancy	14.6	16.1	9.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	500 mM LiSO4, 20% 1,2 propanediol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	7	298	500 mM LiSO4, 20% 1,2 propanediol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K