5OGO

Crystal structure of chimeric carbonic anhydrase I with 3-(Benzylamino)-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	2013-05-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976300
Spacegroup name	P 1 21 1
Unit cell lengths	42.094, 41.426, 71.654
Unit cell angles	90.00, 104.35, 90.00

Refinement procedure

Resolution	39.720 - 0.990
R-factor	0.1268
Rwork	0.124
R-free	0.14840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.025
RMSD bond angle	2.834
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.426	41.426	1.040
High resolution limit [Å]	0.988	3.130	0.990
Rmerge		0.040	0.262
Rmeas	0.056	0.054	0.353
Rpim	0.030	0.029	0.204
Total number of observations	410103
Number of reflections	128596
<I/σ(I)>	14.1	9.2	2.9
Completeness [%]	96.4	99.2	85
Redundancy	3.2	3.4	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	291	Crystallization buffer: 0.1M sodium bicine (pH 9.0), 0.2M ammonium sulfate and 2M sodium malonate (pH 7.0)