6ZYZ

Structure of the borneol dehydrogenases of Salvia rosmarinus with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 65
Unit cell lengths	196.841, 196.841, 65.267
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.280 - 2.270
R-factor	0.1977
Rwork	0.197
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bgm
RMSD bond length	0.007
RMSD bond angle	0.949
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.410
High resolution limit [Å]	2.270	2.270
Rmerge	0.205	1.853
Rmeas	0.218	1.975
Number of reflections	66509	10563
<I/σ(I)>	9.88	1.11
Completeness [%]	99.7	98.4
Redundancy	8.4	8.3
CC(1/2)	0.997	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	25% 5/4 PO/OH 0.2M KCl