6RQB

CYP121 in complex with 3-bromo dicyclotyrosine

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	2018-01-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.000
Spacegroup name	P 65 2 2
Unit cell lengths	77.681, 77.681, 263.847
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.099 - 1.459
R-factor	0.1905
Rwork	0.189
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 1N40
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.960	1.476
High resolution limit [Å]	1.459	1.459
Number of reflections	82913	2432
<I/σ(I)>	12.6	1.9
Completeness [%]	100.0
Redundancy	13.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	277	1.5 - 2.1 M Ammonium sulfate, 0.1 M MES