9QRO

HINT1 complexed with GS-441524-MP

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	2024-03-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	78.083, 46.322, 63.609
Unit cell angles	90.00, 95.00, 90.00

Refinement procedure

Resolution	39.800 - 1.580
R-factor	0.1865
Rwork	0.185
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.060
Data reduction software	autoPROC (1.0.5 (20240123))
Data scaling software	Aimless (Version 0.7.13)
Phasing software	MOLREP
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.800	39.800	1.607
High resolution limit [Å]	1.580	4.286	1.580
Rmerge	0.129	0.049	1.437
Rmeas	0.145	0.054	1.627
Rpim	0.064	0.022	0.742
Number of reflections	29771	1463	1553
<I/σ(I)>	5.2	11.1	1.7
Completeness [%]	95.2	89.3	97.9
Redundancy	5.2	5.6	5
CC(1/2)	0.995	0.998	0.371

Crystallization Conditions

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