8ABO

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	78.080, 104.425, 104.688
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.680 - 1.970
R-factor	0.181
Rwork	0.179
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7pq1
RMSD bond length	0.010
RMSD bond angle	1.030
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]	53.680	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.074	0.736
Rpim	0.020	0.213
Number of reflections	30618	2129
<I/σ(I)>	17.5	1.3
Completeness [%]	100.0	100
Redundancy	12.7	12.8
CC(1/2)	1.000	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277.15	0.2M Ammonium nitrate, 0.1M Bis-Tris propane pH 8.5, 18% v/v PEG smear High