6QL3

Crystal structure of chimeric carbonic anhydrase VI 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 P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.975522
Spacegroup name	P 1 21 1
Unit cell lengths	42.209, 41.373, 71.846
Unit cell angles	90.00, 104.17, 90.00

Refinement procedure

Resolution	39.830 - 1.350
R-factor	0.1202
Rwork	0.116
R-free	0.15580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.033
RMSD bond angle	2.195
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.659	69.659	1.420
High resolution limit [Å]	1.350	4.270	1.350
Rmerge		0.052	0.338
Rmeas	0.102	0.059	0.391
Rpim	0.039	0.023	0.151
Total number of observations	353839
Number of reflections	52382
<I/σ(I)>	10.8	10	1.8
Completeness [%]	98.8	98.3	99
Redundancy	6.8	6.7	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallization buffer was 0.1M sodium BICINE (pH 9), 0.2M ammonium sulfate and 2M sodium malonate (pH 7)