7DQ5

Crystal structure of HitB in complex with (S)-beta-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	67.681, 93.639, 165.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.480 - 2.450
R-factor	0.2128
Rwork	0.210
R-free	0.26020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m01
RMSD bond length	0.010
RMSD bond angle	1.707
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	2.550
High resolution limit [Å]	2.450	2.450
Rmerge	0.107	0.709
Number of reflections	39398	4375
<I/σ(I)>	13.1	2.5
Completeness [%]	100.0	100
Redundancy	6.1	6
CC(1/2)	0.998	0.858

Crystallization Conditions

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