3RVR

Structure of the CheYN59D/E89R Molybdate complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.02631
Spacegroup name	P 21 21 21
Unit cell lengths	53.510, 53.630, 161.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.735 - 2.100
R-factor	0.1717
Rwork	0.171
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3chy
RMSD bond length	0.011
RMSD bond angle	1.288
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.150
High resolution limit [Å]	2.100	2.100
Number of reflections	27965
<I/σ(I)>	20.2	5.33
Completeness [%]	99.8	100
Redundancy	7	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	2.45 M Ammonium Sulfate, 100 mM Tris, pH 7.5, 5% (v/v) Glycerol, 2 mM Ammonium Molybdate, 20mM Manganese chloride, 4.25 mg/mL CheY, VAPOR DIFFUSION, HANGING DROP, temperature 298K