6KJ5

Crystal structure of 10-Hydroxygeraniol Dehydrogenase apo form from Cantharanthus roseus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97627
Spacegroup name	P 32 1 2
Unit cell lengths	53.385, 53.385, 253.802
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	84.600 - 3.750
R-factor	0.2234
Rwork	0.220
R-free	0.27880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yqd
RMSD bond length	0.013
RMSD bond angle	1.772
Data reduction software	XDS (Jan 26, 2018)
Data scaling software	Aimless (1.10.18)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	126.900	4.190
High resolution limit [Å]	3.750	3.750
Rmerge	0.267	0.560
Rmeas	0.284	0.595
Rpim	0.094	0.196
Number of reflections	4549	1255
<I/σ(I)>	7.4	4.6
Completeness [%]	100.0	100
Redundancy	9.4	9.5
CC(1/2)	0.982	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294	0.1M MES pH 6.5, 15% PEG 6000, 15% MPD, 2M NaCl