6OYV

Structure of an ancestral-reconstructed cytochrome P450 1B1 with estradiol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	I 4
Unit cell lengths	162.362, 162.362, 95.694
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.269 - 3.101
R-factor	0.2464
Rwork	0.243
R-free	0.27650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6oyu
RMSD bond length	0.003
RMSD bond angle	0.609
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX ((1.15.2_3472))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.270	3.310
High resolution limit [Å]	3.100	3.100
Rpim	0.047	0.883
Number of reflections	22678	4085
<I/σ(I)>	10.4	1.2
Completeness [%]	99.9	97.6
Redundancy	6.8
CC(1/2)	0.998	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1 M sodium citrate tribasic, 0.1 M tris/HCl pH 7.0, 0.2 M NaCl