5WJ6

Crystal structure of glutaminase C in complex with inhibitor 2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide (UPGL-00004)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-31
Detector	ADSC QUANTUM 210
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	97.652, 138.010, 175.769
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.045 - 2.445
R-factor	0.1812
Rwork	0.180
R-free	0.22310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fi6
RMSD bond length	0.009
RMSD bond angle	1.049
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.445	2.445
Rmerge	0.137	0.766
Number of reflections	87990
<I/σ(I)>	17.25	2.08
Completeness [%]	99.9	100
Redundancy	7.1	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	10-15% PEG6000, 1.0 M lithium chloride, 0.1 M Tris-HCl, pH 8.5