9UNY

Natural product inhibitor of glyceraldehyde-3-phosphate dehydrogenase(GAPDH)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2025-03-26
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	85.235, 125.934, 132.097
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.967 - 1.870
R-factor	0.2137
Rwork	0.212
R-free	0.28190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u8f
RMSD bond length	0.015
RMSD bond angle	1.345
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.967	5.070	1.900
High resolution limit [Å]	1.800	4.030	1.800
Rmerge	0.125
Rmeas	0.253		27.250
Number of reflections	85324	7803	1789
<I/σ(I)>	2.77
Completeness [%]	99.4	100	64.7
Redundancy	10.6
CC(1/2)	0.986	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Sodium acetate, 0.1M HEPES-NaOH pH7.5, 22%(W/V) PEG4000, 4.4%(V/V) Formamide