6GII

The crystal structure of Tepidiphilus thermophilus P450 heme domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9159
Spacegroup name	P 21 21 21
Unit cell lengths	53.292, 74.384, 105.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.320 - 1.900
R-factor	0.181
Rwork	0.178
R-free	0.22820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5gwe
RMSD bond length	0.005
RMSD bond angle	0.701
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.320	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.126	0.470
Rmeas	0.142	0.542
Rpim	0.065	0.265
Number of reflections	33286	3242
<I/σ(I)>	7.79	2.71
Completeness [%]	97.9	95.01
Redundancy	4.6	4.1
CC(1/2)	0.989	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	0.1 M MES 6.5 22 % v/v PEG Smear Broad