7NZU

Crystal structure of chimeric carbonic anhydrase VA with 3-(benzylamino)-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	2013-05-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97630
Spacegroup name	P 1 21 1
Unit cell lengths	42.197, 41.271, 71.531
Unit cell angles	90.00, 104.24, 90.00

Refinement procedure

Resolution	40.900 - 1.240
R-factor	0.1359
Rwork	0.133
R-free	0.16600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.018
RMSD bond angle	2.339
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]	69.334	69.334	1.310
High resolution limit [Å]	1.240	3.920	1.240
Rmerge		0.032	0.183
Rmeas	0.047	0.038	0.230
Rpim	0.018	0.015	0.093
Total number of observations	436245	14879	48854
Number of reflections	65883	2236	8433
<I/σ(I)>	25.9	54.1	8.4
Completeness [%]	97.3	99.6	85.9
Redundancy	6.6	6.7	5.8

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