4KTO

Crystal Structure Of a Putative Isovaleryl-CoA dehydrogenase (PSI-NYSGRC-012251) from Sinorhizobium meliloti 1021

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-18
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	P 21 21 21
Unit cell lengths	89.912, 115.158, 143.619
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.776 - 2.137
R-factor	0.1776
Rwork	0.175
R-free	0.22600
Structure solution method	SAD
Starting model (for MR)	1ivh
RMSD bond length	0.008
RMSD bond angle	1.198
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.8.2_1309)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.137	5.830	2.150
Rmerge	0.129	0.060
Number of reflections	79333
<I/σ(I)>	18.09
Completeness [%]	96.9	98.5	96.4
Redundancy	6.2	6.8	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	Protein (20 mM Hepes, pH 7.5, 150 mM NaCl, 10% glycerol, 5mM DTT); Reservoir (0.17M Sodium Acetate, 0.085M Tris, 25.5% PEG4000, 15% (v/v) Glycerol)pH 8.5 - MCSG1 #20); Cryoprotection (Paratone-N), Sitting Drop, Vapor Diffusion, temperature 298K, VAPOR DIFFUSION, SITTING DROP