8RTV

Crystal structure of CYP154E1 from Thermobifida fusca YX in complex with 4-Phenylimidazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-29
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.03319
Spacegroup name	P 21 21 21
Unit cell lengths	62.334, 97.176, 135.688
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.984 - 2.002
Rwork	0.218
R-free	0.27140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.741
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.984	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.224	2.090
Rmeas	0.242	2.272
Rpim	0.092	0.882
Number of reflections	56184	4016
<I/σ(I)>	9.3	1.2
Completeness [%]	99.7
Redundancy	13	12.4
CC(1/2)	0.998	0.475

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES pH 7.5, 20 % Polyethylene glycol 8000