5DRS

Crystal structure of human carbonic anhydraseisozyme II with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-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	2012-12-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	42.011, 40.891, 71.626
Unit cell angles	90.00, 104.11, 90.00

Refinement procedure

Resolution	40.740 - 1.100
R-factor	0.147
Rwork	0.144
R-free	0.17300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.024
RMSD bond angle	2.494
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]	40.891	40.890	1.160
High resolution limit [Å]	1.099	3.480	1.100
Rmerge		0.048	0.225
Rmeas	0.054	0.060	0.280
Rpim	0.021	0.020	0.130
Total number of observations	573687	20514	50336
Number of reflections	91906
<I/σ(I)>	19.1	43.2	5.7
Completeness [%]	95.9	99.5	79.5
Redundancy	6.2	6.5	4.6

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 made from 1M sodium BICINE and 3.4M sodium malonate