8AA7

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 EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	C 2 2 21
Unit cell lengths	80.241, 106.412, 105.677
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.520 - 2.050
R-factor	0.1773
Rwork	0.175
R-free	0.22480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7pq1
RMSD bond length	0.011
RMSD bond angle	0.889
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]	54.790	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.094	0.786
Rmeas	0.098	0.820
Rpim	0.027	0.234
Number of reflections	28754	2190
<I/σ(I)>	15.4	1.3
Completeness [%]	100.0	100
Redundancy	12.9	12.3
CC(1/2)	0.999	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	277.15	0.05M Magnesium chloride hexahydrate, 0.05M Sodium citrate tribasic dihydrate, 0.1M Bis-Tris propane pH7.8, 22.5 % v/v PEG Smear High