4KNI

Crystal structure of human carbonic anhydrase isozyme II with 2-Chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

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	2011-10-05
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.084, 40.998, 71.790
Unit cell angles	90.00, 104.11, 90.00

Refinement procedure

Resolution	17.600 - 1.800
R-factor	0.169
Rwork	0.163
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.028
RMSD bond angle	2.051
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]	17.637	17.640	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.044	0.040	0.101
Rmeas		0.060	0.140
Rpim		0.040	0.080
Total number of observations		1934	9264
Number of reflections	20965
<I/σ(I)>	19.1	31.9	6.7
Completeness [%]	94.6	94	91.5
Redundancy	3.1	2.8	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1M sodium BICINE pH 9, 0.2M ammonium sulfate, 2M sodium malonate pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 291K