4H24

Cytochrome P450BM3-CIS cyclopropanation catalyst

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	I 1 2 1
Unit cell lengths	187.792, 62.745, 210.278
Unit cell angles	90.00, 115.75, 90.00

Refinement procedure

Resolution	48.577 - 2.500
R-factor	0.1877
Rwork	0.184
R-free	0.24720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1JPZ CHAIN B
RMSD bond length	0.017
RMSD bond angle	1.700
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.577	48.577	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge		0.026	0.395
Total number of observations		6056	28434
Number of reflections	75952
<I/σ(I)>	13.4	20.1	2
Completeness [%]	98.7	93.9	99.2
Redundancy	2.6	2.5	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	300	0.1 M Bis-Tris, pH 5.2, 18% PEG3350, 0.2 M sodium formate, VAPOR DIFFUSION, SITTING DROP, temperature 300K