4KNN

Crystal structure of human carbonic anhydrase isozyme XIII with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 21 21 21
Unit cell lengths	56.182, 57.470, 159.467
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.070 - 1.404
R-factor	0.169
Rwork	0.166
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nno
RMSD bond length	0.028
RMSD bond angle	2.577
Data reduction software	XDS
Data scaling software	SCALA (3.2.19)
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.733	79.730	1.480
High resolution limit [Å]	1.404	4.440	1.400
Rmerge	0.038	0.026	0.262
Rmeas		0.030	0.310
Rpim		0.010	0.120
Total number of observations		21714	82680
Number of reflections	99914
<I/σ(I)>	26.4	60.4	5.5
Completeness [%]	98.3	99.2	92.6
Redundancy	6.6	6.3	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	0.1M ammonium citrate (pH 7.0), 0.1M sodium acetate (pH 4.5) and 26% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 291K