5OMS

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

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	104.280, 104.280, 114.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.460 - 1.950
R-factor	0.1529
Rwork	0.152
R-free	0.17520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ncb
RMSD bond length	0.010
RMSD bond angle	2.277
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]	47.460	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.045	0.773
Rpim	0.018	0.327
Number of reflections	46675	3389
<I/σ(I)>	31.6
Completeness [%]	99.9	100
Redundancy	13.1	12.6
CC(1/2)	1.000	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	2.4M sodium malonate; 0.2M guaethol (in DMSO)