6YH6

Crystal structure of chimeric carbonic anhydrase XII with 2-(Cyclooctylamino)-3,5,6-trifluorobenzenesulfonamide

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	2013-05-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976300
Spacegroup name	P 1 21 1
Unit cell lengths	41.773, 40.746, 69.423
Unit cell angles	90.00, 104.37, 90.00

Refinement procedure

Resolution	40.470 - 1.400
R-factor	0.1447
Rwork	0.139
R-free	0.19710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q09
RMSD bond length	0.013
RMSD bond angle	1.964
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.746	40.746	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge		0.046	0.262
Rmeas	0.076	0.054	0.321
Rpim	0.033	0.024	0.143
Total number of observations	222412	7618	30921
Number of reflections	44452	1491	6421
<I/σ(I)>	11.5	22.6	4.7
Completeness [%]	99.3	99.7	99
Redundancy	5	5.1	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE a nd 3.4M sodium malonate