6M4S

Crystal Structure Analysis of the cytochrome P450 CYP-Sb21

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	2018-05-09
Detector	SIEMENS-NICOLET
Wavelength(s)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	41.636, 91.092, 52.975
Unit cell angles	90.00, 94.65, 90.00

Refinement procedure

Resolution	50.000 - 1.850
R-factor	0.1534
Rwork	0.151
R-free	0.19740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nws
RMSD bond length	0.019
RMSD bond angle	1.958
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.800	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.066	0.039	0.532
Rmeas	0.072	0.042	0.578
Rpim	0.027	0.016	0.224
Number of reflections	33433	1709	1679
<I/σ(I)>	7.3
Completeness [%]	99.4	99.2	99.2
Redundancy	6.7	6.8	6.4
CC(1/2)		0.990	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	277	BIS-TRIS, PEG 8000, Ca-acetate