4QSI

Crystal structure of human carbonic anhydrase isozyme II with 5-{[(4-tert-buthyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}-2-chlorobenzenesulfonamide

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	2010-05-17
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.062, 40.918, 71.594
Unit cell angles	90.00, 104.01, 90.00

Refinement procedure

Resolution	24.360 - 1.950
R-factor	0.162
Rwork	0.157
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.018
RMSD bond angle	1.892
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.361	24.360	2.060
High resolution limit [Å]	1.800	6.170	1.950
Rmerge	0.048	0.025	0.263
Rmeas		0.030	0.300
Rpim		0.010	0.120
Total number of observations		3752	14345
Number of reflections	16250
<I/σ(I)>	28.1	61.2	6.3
Completeness [%]	93.6	96.4	89.1
Redundancy	6.8	6.7	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1M sodium BICINE, pH 9, 3.1M sodium malonate pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 291K