5OPA

The crystal structure of P450 CYP121 in complex with lead compound 7b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 65 2 2
Unit cell lengths	77.887, 77.887, 263.547
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.500 - 1.345
R-factor	0.1317
Rwork	0.130
R-free	0.15740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In house model
RMSD bond length	0.020
RMSD bond angle	1.764
Data reduction software	xia2
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX ((1.12rc1_2807: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.500	1.393
High resolution limit [Å]	1.345	1.345
Rmerge	0.068	0.504
Rpim	0.016	0.235
Number of reflections	105311	9991
<I/σ(I)>	24.27	2.44
Completeness [%]	99.6	96.27
Redundancy	15.7	5.1
CC(1/2)	0.998	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	800 nL drops with protein-to-mother liquor at a ratio of 1:1, by vapor diffusion in 1.5 to 2.1 M ammonium sulfate and 0.1 M sodium MES or Cacodylate from pH 5.5 to 6.15