7W9D

Crystal Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 (P450BM3) Heme Domain with N-Hexadecanoyl-L-Homoserine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000000
Spacegroup name	P 1 21 1
Unit cell lengths	58.754, 146.716, 62.854
Unit cell angles	90.00, 98.04, 90.00

Refinement procedure

Resolution	47.500 - 1.550
R-factor	0.169
Rwork	0.168
R-free	0.18590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7w97
RMSD bond length	0.007
RMSD bond angle	1.421
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.500	47.500	1.640
High resolution limit [Å]	1.550	4.620	1.550
Rmerge	0.079	0.037	0.942
Rmeas	0.088	0.041	1.049
Total number of observations	767957
Number of reflections	152012	5820	24048
<I/σ(I)>	12.01	38.8	1.56
Completeness [%]	99.2	99.7	97.2
Redundancy	5.052	5.18	5.158
CC(1/2)	0.998	0.998	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		277	7.8%(w/v) PEG8000, 60 mM Magnesium Chloride, 74 mM Tris-HCl, 150 uM N-Hexadecanoyl-L-Homoserine, 1.5%(v/v) Methanol