9QTC

HINT1 complexed with GS-441524

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	78.286, 46.326, 64.066
Unit cell angles	90.00, 94.66, 90.00

Refinement procedure

Resolution	39.010 - 1.300
R-factor	0.1713
Rwork	0.170
R-free	0.18830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.170
Data reduction software	autoPROC (1.0.5)
Data scaling software	autoPROC (1.0.5)
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.013	39.013	1.322
High resolution limit [Å]	1.300	3.527	1.300
Rmerge	0.101	0.083	0.526
Rmeas	0.121	0.090	0.586
Rpim	0.047	0.035	0.251
Number of reflections	56318	2918	2742
<I/σ(I)>	8.9	16.1	2.5
Completeness [%]	99.9	100	98
Redundancy	6.2	6.4	5
CC(1/2)	0.995	0.993	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M MES , 27% to 30% PEG 8000