6YH7

Crystal structure of chimeric carbonic anhydrase XII with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]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	41.786, 40.969, 71.267
Unit cell angles	90.00, 103.57, 90.00

Refinement procedure

Resolution	40.620 - 1.120
R-factor	0.1364
Rwork	0.133
R-free	0.16290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q09
RMSD bond length	0.015
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]	40.969	40.969	1.180
High resolution limit [Å]	1.120	3.540	1.120
Rmerge		0.033	0.342
Rmeas	0.064	0.040	0.421
Rpim	0.028	0.018	0.212
Total number of observations	407845	14575	42710
Number of reflections	87438	2975	11577
<I/σ(I)>	10.3	27	3.1
Completeness [%]	97.0	99.6	88.8
Redundancy	4.7	4.9	3.7

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