1GWJ

Morphinone reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MSC/RIGAKU
Spacegroup name	I 21 21 21
Unit cell lengths	49.523, 121.341, 178.215
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.110 - 2.200
R-factor	0.206
Rwork	0.206
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oye
RMSD bond length	0.010
RMSD bond angle	22.900 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.200	2.140 *
Rmerge	0.063	0.292 *
Total number of observations	73745 *
Number of reflections	23548 *
<I/σ(I)>	11.9
Completeness [%]	85.1	69.4 *
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	6.2		15-22% MONOMETHYL PEG 550, 0.1M HEPES, 0.1M NACL, 1MM DTT, PH 6.5-7.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG550 MME	15-25 (%)
2	1	reservoir	HEPES	0.1 (M)
3	1	reservoir		0.1 (M)
4	1	reservoir	dithiothreitol	1 (mM)	pH6.5-7.5