6UFB

Carbonic anhydrase 2 with inhibitor (2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide (11a/D1)

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	2017-10-22
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.953700
Spacegroup name	P 1 21 1
Unit cell lengths	42.356, 41.485, 72.028
Unit cell angles	90.00, 104.53, 90.00

Refinement procedure

Resolution	41.035 - 1.670
Rwork	0.151
R-free	0.18590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4cq0
RMSD bond length	0.010
RMSD bond angle	1.628
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]	41.480	1.700
High resolution limit [Å]	1.670	1.670
Rmerge	0.091	0.772
Rpim	0.036	0.302
Number of reflections	27672	9662
<I/σ(I)>	17.2	2.6
Completeness [%]	97.3
Redundancy	7.5
CC(1/2)	0.999	0.800

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)