6YHA

Crystal structure of chimeric carbonic anhydrase XII with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide

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)	0.976300
Spacegroup name	P 1 21 1
Unit cell lengths	41.846, 40.768, 70.369
Unit cell angles	90.00, 103.45, 90.00

Refinement procedure

Resolution	39.220 - 1.250
R-factor	0.1326
Rwork	0.128
R-free	0.17080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q09
RMSD bond length	0.014
RMSD bond angle	2.135
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]	40.768	40.768	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge		0.031	0.340
Rmeas	0.063	0.040	0.453
Rpim	0.034	0.021	0.246
Total number of observations	210132	7203	29754
Number of reflections	63270	2120	9128
<I/σ(I)>	10	24.3	3.2
Completeness [%]	98.8	99.6	98.1
Redundancy	3.3	3.4	3.3

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