5LWL

MaeR D54A mutant response regulator bound to sulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-04-21
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97627
Spacegroup name	I 41
Unit cell lengths	76.638, 76.638, 149.261
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.180 - 3.100
R-factor	0.2297
Rwork	0.225
R-free	0.28510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lwk
RMSD bond length	0.008
RMSD bond angle	1.291
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.176	41.731	3.270
High resolution limit [Å]	3.100	9.800	3.100
Rmerge		0.023	0.540
Rmeas	0.074	0.028	0.659
Rpim	0.041	0.015	0.373
Total number of observations	23722	755	3367
Number of reflections	7772
<I/σ(I)>	11.2	42	2.2
Completeness [%]	99.2	96.8	99.1
Redundancy	3.1	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	1M lithium sulfate 0.5M ammonium sulfate 0.1M sodium citrate