4ITU

Crystal structure of S-2-HYDROXYPROPYL COENZYME M DEHYDROGENASE (S-HPCDH) bound to S-HPC AND NADH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	80
Detector technology	IMAGE PLATE
Collection date	2013-01-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	116.048, 128.394, 58.394
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.649 - 1.600
R-factor	0.1655
Rwork	0.164
R-free	0.19420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gh5
RMSD bond length	0.007
RMSD bond angle	1.111
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.057	0.374
Number of reflections	108385
<I/σ(I)>	37	3.3
Completeness [%]	93.7	63.9
Redundancy	10.9	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.35 M Ammonium Acetate, 27 % PEG 3350, 0.1 M Bis-Tris, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K