8AE8

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	80.889, 107.841, 105.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.190 - 1.920
R-factor	0.1941
Rwork	0.192
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7pq1
RMSD bond length	0.010
RMSD bond angle	0.903
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]	55.190	1.970
High resolution limit [Å]	1.920	1.920
Rmerge	0.094	1.661
Rpim	0.027	0.472
Number of reflections	35640	2358
<I/σ(I)>	13.1	1.2
Completeness [%]	100.0	100
Redundancy	13.1	13.3
CC(1/2)	0.999	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.05M Magnesium chloride hexahydrate, 0.05M sodium citrate tribasic, 0.1M Bis-tris propane pH 7.8, 22.5% v/v PEG smear high.