5LLA

Crystal structure of human carbonic anhydrase isozyme XIII with 4-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
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	56.023, 57.276, 159.284
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.640 - 1.500
R-factor	0.1821
Rwork	0.179
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4knn
RMSD bond length	0.025
RMSD bond angle	2.452
Data reduction software	XDS
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]	159.284	159.284	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.017	0.358
Rmeas	0.040
Rpim	0.016
Total number of observations	524723
Number of reflections	82297
<I/σ(I)>	26.8	32.7	2.2
Completeness [%]	99.3	98.2	99.2
Redundancy	6.4	5.8	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		291	Crystallization buffer: 0.1M ammonium citrate (pH 7), 0.1M sodium acetate (pH 4.5) and 26% PEG3350