8C32

Dark state 2.2 Angstrom crystal structure of cobalamin binding domain belonging to a light-dependent transcription regulator TtCarH obtained under anaerobic condition

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	2021-07-23
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	63.730, 69.390, 204.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.390 - 2.200
R-factor	0.18131
Rwork	0.179
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8c31
RMSD bond length	0.008
RMSD bond angle	1.855
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.400	2.240
High resolution limit [Å]	2.200	2.200
Number of reflections	46947	2304
<I/σ(I)>	14	1.4
Completeness [%]	100.0	100
Redundancy	12.3	13.6
CC(1/2)	1.000	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Condition B3 from Morpheus screen (Molecular Dimensions) (0.09 M halogens, 0.1 M buffer system 1 pH 6.5, 30% v/v precipitant mix 3