3WZY

S266A mutant 3-isopropylmalate dehydrogenase from Shewanella oneidensis MR-1 at 580MPa - complex with IPM and Mg

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	293
Detector technology	CCD
Collection date	2013-06-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.750
Spacegroup name	C 1 2 1
Unit cell lengths	102.314, 57.417, 75.362
Unit cell angles	90.00, 118.81, 90.00

Refinement procedure

Resolution	36.180 - 1.550
R-factor	0.187
Rwork	0.185
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vmj
RMSD bond length	0.023
RMSD bond angle	2.201
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.063	0.033	0.535
Rmeas		0.040	0.658
Rpim		0.022	0.372
Number of reflections	50565
<I/σ(I)>	13.5
Completeness [%]	90.6	82.3	92.5
Redundancy	2.7	2.9	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	PEG 3350, NaCl, Na-HEPES, IPM, MgCl2, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K