8PAF

Crystal structure of human Histidine Triad Nucleotide-Binding Protein 1 in complex with 5'-O-[N-(3-Indolepropionic acid)sulfamoyl] 2-aminoethenoadenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU PhotonJet-S
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-26
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	C 1 2 1
Unit cell lengths	79.192, 46.550, 64.105
Unit cell angles	90.00, 94.84, 90.00

Refinement procedure

Resolution	18.486 - 2.100
Rwork	0.136
R-free	0.18740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.461
Data reduction software	CrysalisPro (1.171.41.123a)
Data scaling software	Aimless (0.7.9)
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.486	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.082	0.229
Rmeas	0.091	0.254
Rpim	0.039	0.108
Number of reflections	13742	1116
<I/σ(I)>	14.9
Completeness [%]	99.8	99.9
Redundancy	5.3	5.4
CC(1/2)	0.998	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	281	14% w/v PEG4000, 0.1 M sodium cacodylate pH 6.0