5OMR

Crystal structure of Amycolatopsis cytochrome P450 GcoA in complex with vanillin.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	104.110, 104.110, 115.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.808 - 1.680
R-factor	0.1485
Rwork	0.147
R-free	0.16950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ncb
RMSD bond length	0.010
RMSD bond angle	2.240
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.470	1.720
High resolution limit [Å]	1.680	1.680
Rmerge	0.066	0.670
Rpim	0.027	0.284
Number of reflections	72850	5308
<I/σ(I)>	22.7	3.8
Completeness [%]	100.0	99.9
Redundancy	13.1	12.4
CC(1/2)	0.999	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	2.4M Sodium Malonate pH 7.0; 0.2M vanillin (in DMSO).