9Q49

Structure-activity-relationship studies of guanidine-based ALDH1B1 inhibitors

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-08-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97946
Spacegroup name	P 32 2 1
Unit cell lengths	100.922, 100.922, 187.431
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.403 - 2.400
Rwork	0.256
R-free	0.30630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.810	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.109	7.225
Number of reflections	43380	6301
<I/σ(I)>	6.7	0.2
Completeness [%]	99.2	99.6
Redundancy	5.7	5.2
CC(1/2)	0.999	0.086

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	PEG 4000, Glycerol, ethyleneglycol, bicine/tris