5FI6

Crystal structure of human GAC in complex with inhibitor UPGL_00011: 2-phenyl-~{N}-[5-[[(3~{S})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide

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	2014-02-22
Detector	ADSC QUANTUM 210
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	50.692, 139.031, 176.783
Unit cell angles	90.00, 95.56, 90.00

Refinement procedure

Resolution	47.301 - 2.520
R-factor	0.2102
Rwork	0.209
R-free	0.25260
RMSD bond length	0.010
RMSD bond angle	1.099
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.500
Rmerge	0.102
Number of reflections	80375
<I/σ(I)>	11.2
Completeness [%]	98.6
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	PEG6000, LiCl, Tris-HCl