6YH4

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	2013-05-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976300
Spacegroup name	P 1 21 1
Unit cell lengths	41.980, 40.995, 71.374
Unit cell angles	90.00, 104.02, 90.00

Refinement procedure

Resolution	39.540 - 1.300
R-factor	0.1354
Rwork	0.132
R-free	0.16580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q09
RMSD bond length	0.023
RMSD bond angle	2.173
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.995	40.995	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge		0.032	0.406
Rmeas	0.058	0.038	0.477
Rpim	0.022	0.014	0.182
Total number of observations	385099	13176	54121
Number of reflections	57383	1912	8156
<I/σ(I)>	16.5	42.5	4.3
Completeness [%]	98.7	99.3	96.8
Redundancy	6.7	6.9	6.6

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