5LLC

Crystal structure of human carbonic anhydrase isozyme II with 3-(Methylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)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	2012-11-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	42.209, 41.078, 71.968
Unit cell angles	90.00, 104.11, 90.00

Refinement procedure

Resolution	40.940 - 1.100
R-factor	0.1401
Rwork	0.138
R-free	0.16110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.024
RMSD bond angle	2.408
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.798	69.798	1.160
High resolution limit [Å]	1.100	3.480	1.100
Rmerge		0.027	0.265
Number of reflections	95940
<I/σ(I)>	18.4	21.8	2.9
Completeness [%]	98.8	99.4	97.9
Redundancy	6.7	6.7	6.5

Crystallization Conditions

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