6UFC

Carbonic anhydrase 2 with inhibitor (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide (11d/D4)

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	42.561, 41.518, 72.412
Unit cell angles	90.00, 104.72, 90.00

Refinement procedure

Resolution	40.266 - 1.325
Rwork	0.117
R-free	0.14430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cq0
RMSD bond length	0.008
RMSD bond angle	1.753
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]	41.520	1.350
High resolution limit [Å]	1.320	1.320
Rmerge	0.083	0.536
Rpim	0.035	0.235
Number of reflections	55556	2453
<I/σ(I)>	12.2	3.2
Completeness [%]	97.7
Redundancy	6.7
CC(1/2)	0.998	0.810

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)