4BF6

Three dimensional structure of human carbonic anhydrase II in complex with 5-(1-(3-Cyanophenyl)-1H-1,2,3-triazol-4-yl)thiophene-2- sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-12
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.424, 41.522, 72.242
Unit cell angles	90.00, 104.24, 90.00

Refinement procedure

Resolution	35.740 - 1.820
R-factor	0.14751
Rwork	0.145
R-free	0.20191
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dc3
RMSD bond length	0.019
RMSD bond angle	2.138
Data reduction software	SAINT
Data scaling software	SADABS
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.710	1.860
High resolution limit [Å]	1.820	1.820
Rmerge	0.170	0.360
Number of reflections	22049
<I/σ(I)>	21.92	3.45
Completeness [%]	99.3	86.8
Redundancy	7.55	2.82

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	294	3,2 M (NH4)2SO4 100 MM TRIS- HCL, PH 8.0, PROTEIN 10.8 MG/ML, 5-10 MM INHIBITOR (STOCK SOLUTION WAS 100 MM INHIBITOR DISSOLVED IN 100% DIMETHYL SULFOXIDE), VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K, TIME 7-14 DAYS