4KNM

Crystal structure of human carbonic anhydrase isozyme XIII 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	2011-10-02
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	57.591, 58.165, 71.075
Unit cell angles	90.00, 92.16, 90.00

Refinement procedure

Resolution	20.460 - 1.900
R-factor	0.184
Rwork	0.178
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nno
RMSD bond length	0.023
RMSD bond angle	1.988
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]	20.542	20.540	2.000
High resolution limit [Å]	1.850	6.010	1.900
Rmerge	0.083	0.062	0.467
Rmeas		0.090	0.620
Rpim		0.050	0.300
Total number of observations		4679	21466
Number of reflections	37114
<I/σ(I)>	16.1	39.6	2.9
Completeness [%]	99.7	97.1	99
Redundancy	4.2	3.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	0.1M sodium citrate (pH 5.5), 0.1M sodium acetate (pH 4.5), 30% PEG4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K