7Y0Q

Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82T/I263L in complex with p-toluidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97914
Spacegroup name	P 1 21 1
Unit cell lengths	58.909, 148.689, 64.534
Unit cell angles	90.00, 99.50, 90.00

Refinement procedure

Resolution	35.070 - 2.310
R-factor	0.2247
Rwork	0.223
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7egn
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.340	74.340	2.440
High resolution limit [Å]	2.310	7.310	2.310
Rmerge	0.094	0.054	0.461
Rmeas	0.112	0.063	0.542
Rpim	0.060	0.033	0.282
Total number of observations	144751	5157	25027
Number of reflections	43025	1495	6950
<I/σ(I)>	4.8	7.5	2.4
Completeness [%]	89.9	96.3	99.8
Redundancy	3.4	3.4	3.6
CC(1/2)	0.991	0.993	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.38M MgCl2, 0.1M Tris 8.5, 12-18% PEG3350