5ES5

Crystal structure of the initiation module of LgrA in the "open" and "closed " adenylation states

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	H 3
Unit cell lengths	278.844, 278.844, 82.831
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.050 - 2.800
R-factor	0.2285
Rwork	0.227
R-free	0.26310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5es6
RMSD bond length	0.003
RMSD bond angle	0.544
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.050	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.056	0.020
Rmeas	0.062	0.023
Rpim	0.035	0.012	0.785
Total number of observations	231403
Number of reflections	59121
<I/σ(I)>	10.4
Completeness [%]	99.9	99.6	100
Redundancy	3.9	3.9	3.8
CC(1/2)		0.999	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.92 M AmSO4, 0.1 M bis-Tris pH 5.5, 1% PEG 3350