5ZIS

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)	1.0
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 - 3.100
R-factor	0.2594
Rwork	0.258
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fag
Data reduction software	MOSFLM (7.2.1)
Data scaling software	Aimless (0.6.2)
Phasing software	MOLREP (11.6.02)
Refinement software	PHENIX (1.13)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.830	46.830	3.270
High resolution limit [Å]	3.100	9.800	3.100
Rmerge	0.135	0.039	1.216
Rmeas	0.145	0.043	1.306
Rpim	0.053	0.016	0.474
Total number of observations	225247
Number of reflections	30923	1063	4442
<I/σ(I)>	9.9
Completeness [%]	99.1	98.5	98.9
Redundancy	7.3	6.7	7.4
CC(1/2)	0.998	0.998	0.580

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)