6UFD

Carbonic anhydrase 2 with inhibitor (2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide (11g/D7)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537299871
Spacegroup name	P 1 21 1
Unit cell lengths	42.593, 41.649, 72.315
Unit cell angles	90.00, 104.58, 90.00

Refinement procedure

Resolution	41.255 - 1.480
Rwork	0.149
R-free	0.16740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cq0
RMSD bond length	0.009
RMSD bond angle	1.646
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.650	1.500
High resolution limit [Å]	1.480	1.480
Rmerge	0.127	0.790
Rpim	0.053	0.370
Number of reflections	40433	1407
<I/σ(I)>	10.1	2.6
Completeness [%]	97.7	69.4
Redundancy	6.7	5.3
CC(1/2)	0.995	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		281	200 nL 7 mg/mL protein + 200 nL reservoir solution (2.5-2.8 M ammonium sulfate, 100 mM Tris, pH 8.5-9.0)