5LL5

Crystal structure of human carbonic anhydrase isozyme XII with 4-(1H-benzimidazol-1-ylacetyl)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 PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	77.418, 73.962, 91.328
Unit cell angles	90.00, 108.96, 90.00

Refinement procedure

Resolution	67.760 - 1.420
R-factor	0.1668
Rwork	0.164
R-free	0.19320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jd0
RMSD bond length	0.026
RMSD bond angle	2.306
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]	86.372	86.372	1.500
High resolution limit [Å]	1.420	4.490	1.420
Rmerge		0.038	0.388
Number of reflections	181799
<I/σ(I)>	15.9	10.3	2
Completeness [%]	99.2	99.4	99.3
Redundancy	6.9	6.8	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallization buffer: 0.1M ammonium citrate (pH 7), 0.2M ammonium sulfate and 30% PEG4000