3WZX

S266A mutant 3-isopropylmalate dehydrogenase from Shewanella oneidensis MR-1 at 0.1MPa - complex with IPM and Mg

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2011-12-26
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	104.299, 58.832, 76.663
Unit cell angles	90.00, 118.96, 90.00

Refinement procedure

Resolution	22.000 - 1.900
R-factor	0.1363
Rwork	0.135
R-free	0.16940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vmj
RMSD bond length	0.020
RMSD bond angle	1.948
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	1.890
High resolution limit [Å]	1.860	5.050	1.860
Rmerge	0.050	0.032	0.354
Number of reflections	32337
<I/σ(I)>	20.3
Completeness [%]	94.0	83.5	94.1
Redundancy	2.2	2.4	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