7DQ6

Crystal structure of HitB in complex with (S)-beta-3-Br-phenylalanine sulfamoyladenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	67.965, 96.693, 166.414
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.390 - 2.600
R-factor	0.215
Rwork	0.212
R-free	0.26980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dq5
RMSD bond length	0.007
RMSD bond angle	1.517
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.089	0.804
Number of reflections	34560	4167
<I/σ(I)>	17.5	2.5
Completeness [%]	99.9	100
Redundancy	6.6	6.4
CC(1/2)	0.999	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 400, calcium acetate, sodium acetate