5Z0C

Nerol dehydrogenase from Persicaria minor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	83.000, 54.030, 79.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.370 - 1.540
R-factor	0.1504
Rwork	0.148
R-free	0.18810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yqd
RMSD bond length	0.021
RMSD bond angle	2.082
Data reduction software	xia2
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.370	79.370	1.580
High resolution limit [Å]	1.540	6.890	1.540
Rmerge	0.043	0.017	0.595
Rmeas	0.054	0.021	0.760
Number of reflections	52988	1109	7336
<I/σ(I)>	13.03	47.88	1.7
Completeness [%]	96.6	95.9	96.8
Redundancy	2.357	2.472	2.369
CC(1/2)	0.999	0.999	0.611

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		294	HEPES sodium, propanol, PEG 4000