6RO8

The crystal structure of Acinetobacter radioresistens CYP116B5 heme domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-07
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	1.00
Spacegroup name	P 41 21 2
Unit cell lengths	109.900, 109.900, 164.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.330 - 2.600
Rwork	0.200
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gii
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.900	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.084
Number of reflections	31654	3788
<I/σ(I)>	19.9	1.5
Completeness [%]	100.0	100
Redundancy	13.5	12.1
CC(1/2)	1.000	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	100 mM amino acids (0.02 M DL-Arginine hydrochloride, 0.02M DL-Threonine, 0.02M DL-Histidine monohydrochloride monohydrate, 0.02M DL-5-Hydroxylysine hydrochloride, 0.02M trans-4-hydroxy-L-proline), 0.1 M Gly-Gly, AMPD buffer pH 8.5, 50% v/v of 25% w/v PEG 4000, 40% w/v 1,2,6- Hexanetriol