6C7W

Carbonic anhydrase 2 in complex with [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDRO-2-FURANYL]METHYL SULFAMATE inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-29
Detector	ADSC QUANTUM 210
Wavelength(s)	0.950100
Spacegroup name	P 1 21 1
Unit cell lengths	42.238, 41.549, 72.237
Unit cell angles	90.00, 104.49, 90.00

Refinement procedure

Resolution	41.600 - 1.280
R-factor	0.11906
Rwork	0.117
R-free	0.15150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eh5
RMSD bond length	0.014
RMSD bond angle	1.711
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.600	1.300
High resolution limit [Å]	1.280	1.280
Rmerge	0.074	0.681
Rpim	0.029	0.285
Number of reflections	62881	2993
<I/σ(I)>	15.9	2.8
Completeness [%]	99.8	96.3
Redundancy	7.2	6.4
CC(1/2)	0.999	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	281	Protein was at 10 mg/mL and was set up in 250 plus 250 nL drops with a reservoir of 50 mM Tris pH 8.0, 2.8 M ammonium sulfate