5LL4

Crystal structure of human carbonic anhydrase isozyme II 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 P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1
Unit cell lengths	42.110, 41.174, 72.084
Unit cell angles	90.00, 104.21, 90.00

Refinement procedure

Resolution	41.170 - 1.120
R-factor	0.1332
Rwork	0.131
R-free	0.17130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.023
RMSD bond angle	2.247
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]	41.174	41.174	1.180
High resolution limit [Å]	1.120	3.550	1.120
Rmerge		0.038	0.157
Number of reflections	144738
<I/σ(I)>	16.3	10.6	4.3
Completeness [%]	80.7	89.4	49.3
Redundancy	3.8	3.9	3.6

Crystallization Conditions

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