7NZR

Crystal structure of chimeric carbonic anhydrase VA with 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]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	42.324, 41.160, 71.681
Unit cell angles	90.00, 104.08, 90.00

Refinement procedure

Resolution	41.050 - 1.284
R-factor	0.1274
Rwork	0.124
R-free	0.15860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.016
RMSD bond angle	2.143
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]	69.528	69.528	1.350
High resolution limit [Å]	1.280	4.060	1.284
Rmerge		0.028	0.258
Rmeas	0.049	0.034	0.320
Rpim	0.019	0.013	0.128
Number of reflections	58838	2032	7326
<I/σ(I)>	20.5	19.9	2.9
Completeness [%]	96.3	99.6	83.4
Redundancy	6.7	6.6	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