6QL1

Crystal structure of chimeric carbonic anhydrase VI with 4-[(4,6-dimethylpyrimidin-2-yl)thio]-2,3,5,6-tetrafluorobenzenesulfonamide

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	2013-05-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976300
Spacegroup name	P 1 21 1
Unit cell lengths	42.299, 41.401, 71.242
Unit cell angles	90.00, 104.31, 90.00

Refinement procedure

Resolution	39.860 - 1.420
R-factor	0.1611
Rwork	0.158
R-free	0.18570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.011
RMSD bond angle	1.992
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.031	69.031	1.500
High resolution limit [Å]	1.418	4.490	1.420
Rmerge		0.029	0.241
Rmeas	0.052	0.035	0.293
Rpim	0.019	0.013	0.112
Total number of observations	293373
Number of reflections	42097
<I/σ(I)>	22.7	18.1	3
Completeness [%]	92.8	97.8	74.1
Redundancy	7	6.8	6.6

Crystallization Conditions

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