3SY8

Crystal structure of the response regulator RocR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Wavelength(s)	1.00
Spacegroup name	P 61 2 2
Unit cell lengths	118.795, 118.795, 495.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.960 - 2.500
R-factor	0.2197
Rwork	0.216
R-free	0.28530
Structure solution method	SAD
RMSD bond length	0.015
RMSD bond angle	1.635
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.042	0.026	0.625
Number of reflections	60623
<I/σ(I)>	24.8
Completeness [%]	82.9	99	40.3
Redundancy	12	11.4	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	15-20% PEG 3350, 5% glycerol, 0.2M sodium tartrate, 0.1M sodium HEPES, pH 7.5, vapor diffusion, hanging drop, temperature 291K