5ES8

Crystal structure of the initiation module of LgrA in the thiolation state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	200
Detector technology	CCD
Collection date	2015-05-12
Detector	RAYONIX MX-300
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	76.550, 101.050, 138.740
Unit cell angles	90.00, 91.77, 90.00

Refinement procedure

Resolution	47.472 - 2.547
R-factor	0.2272
Rwork	0.225
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5es6
RMSD bond length	0.007
RMSD bond angle	1.146
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.472	50.000	2.640
High resolution limit [Å]	2.547	7.050	2.600
Rmerge	0.104	0.053
Rmeas	0.120	0.066
Rpim	0.075	0.038	0.878
Total number of observations	224938
Number of reflections	65693
<I/σ(I)>	6.8
Completeness [%]	99.0	98.2	98.2
Redundancy	3.4	3	2.9
CC(1/2)		0.994	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	12% PEG 20 000, 0.1 M MES pH 6.7