6OYU

Structure of an ancestral-reconstructed cytochrome P450 1B1 with alpha-naphthoflavone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	I 4
Unit cell lengths	164.641, 164.641, 96.301
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.150 - 2.950
R-factor	0.2037
Rwork	0.199
R-free	0.25770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pm0
RMSD bond length	0.006
RMSD bond angle	0.679
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.15.2_3472))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.000
High resolution limit [Å]	2.950	2.950
Rpim	0.064	0.788
Number of reflections	27530	1364
<I/σ(I)>	53	5
Completeness [%]	100.0
Redundancy	7.5
CC(1/2)	0.998	0.399

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	900 mM sodium citrate tribasic, 90 mM Tris base / HCl pH 7.0, 180 mM NaCl, 10% glycerol