8ADR

Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a fragment

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	2020-11-26
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	81.016, 108.244, 105.779
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.890 - 1.920
R-factor	0.2114
Rwork	0.210
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7pq1
RMSD bond length	0.009
RMSD bond angle	0.816
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.290	1.970
High resolution limit [Å]	1.920	1.920
Rmerge	0.125	1.607
Rpim	0.036	0.456
Number of reflections	35867	2372
<I/σ(I)>	10.7	1.1
Completeness [%]	100.0	100
Redundancy	12.9
CC(1/2)	0.999	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	277.15	0.15M Lithium sulphate, 0.05M Magnesium chloride hexahydrate, 0.1M HEPES pH7.8, 20% v/v PEG smear high