5ZLH

Crystal structure of Mn-ProtoporphyrinIX-reconstituted P450BM3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-12
Detector	RAYONIX MX225-HS
Wavelength(s)	1.75
Spacegroup name	C 2 2 21
Unit cell lengths	104.760, 155.320, 208.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.929 - 3.400
R-factor	0.3121
Rwork	0.310
R-free	0.34620
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.520
High resolution limit [Å]	3.400	7.320	3.400
Rmerge	0.134	0.048	1.080
Rmeas	0.144	0.052	1.162
Rpim	0.053	0.020	0.426
Total number of observations	180735
Number of reflections	24522	2594	2417
<I/σ(I)>	6
Completeness [%]	100.0	100	100
Redundancy	7.4	7.1	7.4
CC(1/2)		0.997	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	297	0.1 M magnesium chloride, 12% PEG 3350, 0.1 M MES buffer (pH 6.0)