5FI2

Crystal structure of human GAC in complex with inhibitor UPGL_00009: 2-phenyl-~{N}-[5-[[(3~{R})-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 21 21 21
Unit cell lengths	98.054, 138.618, 176.313
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.825 - 2.500
R-factor	0.2255
Rwork	0.225
R-free	0.26540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d3o
RMSD bond length	0.010
RMSD bond angle	1.227
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.125
Number of reflections	107128
<I/σ(I)>	14.9	2.2
Completeness [%]	99.9	100
Redundancy	7.1	6.8

Crystallization Conditions

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