7NZT

Crystal structure of chimeric carbonic anhydrase VA with 3-(cyclooctylamino)-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	42.224, 41.335, 71.742
Unit cell angles	90.00, 104.24, 90.00

Refinement procedure

Resolution	69.539 - 1.350
R-factor	0.1268
Rwork	0.122
R-free	0.16570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.015
RMSD bond angle	2.121
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]	69.540	69.539	1.420
High resolution limit [Å]	1.350	4.270	1.350
Rmerge		0.032	0.273
Rmeas	0.060	0.037	0.327
Rpim	0.023	0.014	0.121
Total number of observations		11499	51329
Number of reflections	50279	1684	7217
<I/σ(I)>	21.6	51.8	6.4
Completeness [%]	95.3	96	94.1
Redundancy	7	6.8	7.1

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