6YHB

Crystal structure of chimeric carbonic anhydrase XII 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 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-F
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	41.964, 40.835, 70.419
Unit cell angles	90.00, 103.50, 90.00

Refinement procedure

Resolution	39.320 - 1.650
R-factor	0.1818
Rwork	0.177
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q09
RMSD bond length	0.009
RMSD bond angle	1.703
Data reduction software	XDS
Data scaling software	SCALA (3.2.19)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.473	68.473	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.058	0.035	0.375
Rmeas	0.067	0.040	0.441
Rpim	0.025	0.016	0.166
Total number of observations	189324	6018	27973
Number of reflections	27868	935	4057
<I/σ(I)>	18.3	44.1	4.5
Completeness [%]	99.0	99.1	99.1
Redundancy	6.8	6.4	6.9

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