6YH5

Crystal structure of chimeric carbonic anhydrase XII with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]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	2012-11-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.826605
Spacegroup name	P 1 21 1
Unit cell lengths	41.829, 41.103, 71.699
Unit cell angles	90.00, 103.66, 90.00

Refinement procedure

Resolution	40.650 - 1.200
R-factor	0.1266
Rwork	0.123
R-free	0.15900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q09
RMSD bond length	0.017
RMSD bond angle	1.997
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]	69.672	69.672	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge		0.030	0.292
Rmeas	0.057	0.035	0.349
Rpim	0.022	0.013	0.135
Total number of observations	494667	16086	68309
Number of reflections	73229	2420	10593
<I/σ(I)>	15.3	38.9	4.7
Completeness [%]	98.8	98.8	98.3
Redundancy	6.8	6.6	6.4

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