6UMD

Crystal structure of human GAC in complex with inhibitor UPGL00012

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	2015-05-28
Detector	ADSC QUANTUM 210
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	100.477, 139.161, 178.186
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.230 - 2.700
R-factor	0.2292
Rwork	0.228
R-free	0.28760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d3o
RMSD bond length	0.012
RMSD bond angle	1.626
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmeas	0.144
Number of reflections	85958	3800
<I/σ(I)>	15.72	1.59
Completeness [%]	98.2	88.6
Redundancy	6.8	6
CC(1/2)		0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	12% PEG6000, 1.0 M LiCl pH 8.0