5FI7

Crystal structure of human GAC in complex with inhibitor UPGL_00015: 2-phenyl-~{N}-[5-[(3~{S})-3-[[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]oxy]pyrrolidin-1-yl]-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 21 21 21
Unit cell lengths	99.174, 138.829, 176.653
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.904 - 2.500
R-factor	0.2185
Rwork	0.218
R-free	0.26690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d3o
RMSD bond length	0.008
RMSD bond angle	1.037
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]	2.300
Rmerge	0.099
Number of reflections	107585
<I/σ(I)>	14.4
Completeness [%]	98.8
Redundancy	7.1

Crystallization Conditions

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