7WYG

Crystal structure of P450BSbeta-L78I/Q85H/G290I variant in complex with palmitic acid.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 3 2 1
Unit cell lengths	125.646, 125.646, 145.891
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.980 - 2.000
R-factor	0.1759
Rwork	0.174
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1izo
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.19-4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.700	57.700	2.040
High resolution limit [Å]	2.000	10.390	2.000
Rmerge	0.046	0.021	0.623
Rmeas	0.050	0.022	0.740
Rpim	0.020	0.009	0.387
Total number of observations	506270	3955	15728
Number of reflections	81571	714	4730
<I/σ(I)>	20.9	62.9	1.8
Completeness [%]	90.5	97.8	97.5
Redundancy	6.2	5.5	3.3
CC(1/2)	1.000	0.999	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		283	0.1 M Sodium citrate tribasic dihydrate pH 5.5, 38 % PEG 200