6YH8

Crystal structure of chimeric carbonic anhydrase XII with 2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-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	2013-05-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97630
Spacegroup name	P 1 21 1
Unit cell lengths	42.035, 41.044, 71.429
Unit cell angles	90.00, 103.93, 90.00

Refinement procedure

Resolution	39.570 - 1.200
R-factor	0.1393
Rwork	0.136
R-free	0.17210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q09
RMSD bond length	0.015
RMSD bond angle	2.283
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]	40.798	40.798	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge		0.038	0.156
Rmeas	0.049	0.047	0.195
Rpim	0.021	0.020	0.086
Total number of observations	364422	12281	49610
Number of reflections	71228	2435	9967
<I/σ(I)>	19.9	43	7.7
Completeness [%]	96.5	99.4	93.1
Redundancy	5.1	5	5

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 and 3.4M sodium malonate