5DOG

Crystal structure of human carbonic anhydrase isozyme II with 2-(Benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)thio]benzene- sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-08-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.228, 41.249, 72.351
Unit cell angles	90.00, 104.29, 90.00

Refinement procedure

Resolution	22.870 - 1.700
R-factor	0.167
Rwork	0.162
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.021
RMSD bond angle	2.302
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.871	22.870	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.021	0.155
Rmeas	0.049	0.030	0.230
Rpim	0.026	0.020	0.120
Total number of observations	94591	2993	13048
Number of reflections	26789
<I/σ(I)>	18.6	29.8	6.6
Completeness [%]	99.8	98.6	99.2
Redundancy	3.5	3.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallization buffer: 0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate