7W9J

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

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 21 21 21
Unit cell lengths	58.295, 121.827, 148.689
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.630 - 1.750
R-factor	0.1797
Rwork	0.178
R-free	0.20990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6k58
RMSD bond length	0.007
RMSD bond angle	1.403
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]	49.630	49.630	1.850
High resolution limit [Å]	1.750	5.210	1.750
Rmerge	0.143	0.056	1.410
Rmeas	0.154	0.060	1.527
Total number of observations	762372
Number of reflections	107242	4359	16774
<I/σ(I)>	9.29	29.21	1.47
Completeness [%]	99.1	99.6	97
Redundancy	7.109	7.97	6.727
CC(1/2)	0.998	0.998	0.581

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		277	8.5%(w/v)PEG8000, 60 mM Magnesium Chloride, 75 mM Tris-HCl, 250 uM N-Dodecanoyl-L-Homoserine Lactone, 1%(v/v) Methanol