8A8L

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 I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	80.770, 108.169, 105.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.100 - 1.880
R-factor	0.2001
Rwork	0.198
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7pq1
RMSD bond length	0.014
RMSD bond angle	1.075
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]	55.130	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.113	1.955
Rpim	0.033	0.583
Number of reflections	37815	2424
<I/σ(I)>	13.1	1.5
Completeness [%]	100.0	100
Redundancy	12.8	12.6
CC(1/2)	0.999	0.866

Crystallization Conditions

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