8JUB

Crystal structure of glutaminase C in complex with compound 27

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-10
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	49.479, 138.710, 178.425
Unit cell angles	90.00, 93.09, 90.00

Refinement procedure

Resolution	89.240 - 2.010
R-factor	0.19346
Rwork	0.192
R-free	0.21713
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	1.543
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.240	2.082
High resolution limit [Å]	2.010	2.010
Rmerge	0.072	0.691
Rmeas	0.080	0.789
Rpim	0.034	0.373
Number of reflections	145402	11575
<I/σ(I)>	15.72
Completeness [%]	91.2
Redundancy	5.5
CC(1/2)	0.998	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	18% Polyethylene glycol 3350, 0.2 M magnesium chloride, 0.08 M 2-[4-(2-Hydroxyethyl)-1-piperazinyl]ethanesulfonicacid pH 7.5