5OCS

Ene-reductase (ER/OYE) from Ralstonia (Cupriavidus) metallidurans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	93
Detector technology	CCD
Collection date	2014-03-04
Detector	MARRESEARCH
Wavelength(s)	0.95372
Spacegroup name	P 21 21 21
Unit cell lengths	77.970, 95.040, 208.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.540 - 1.700
R-factor	0.1707
Rwork	0.169
R-free	0.19690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gr7
RMSD bond length	0.013
RMSD bond angle	1.600
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.540	35.540	1.730
High resolution limit [Å]	1.700	9.310	1.700
Rmerge	0.098	0.032	0.486
Rmeas	0.106	0.035	0.525
Rpim	0.039	0.014	0.196
Number of reflections	165966
<I/σ(I)>	11.2
Completeness [%]	97.4	97.6	97
Redundancy	7	6.3	6.9
CC(1/2)	0.998	0.999	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	0.2 M ammonium citrate tribasic pH 7, 20% (w/v) PEG3350