2X7S

Structures of human carbonic anhydrase II inhibitor complexes reveal a second binding site for steroidal and non-steroidal inhibitors.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2006-07-10
Detector	MARRESEARCH SX-165
Spacegroup name	P 21 21 21
Unit cell lengths	42.044, 71.916, 73.751
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.880 - 1.640
R-factor	0.256
Rwork	0.256
R-free	0.27700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ttm
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.700
High resolution limit [Å]	1.640	1.640
Rmerge	0.060	0.350
Number of reflections	28009
<I/σ(I)>	19.7	2.3
Completeness [%]	92.3	63.7
Redundancy	4.5	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	100 MM TRIS-HCL, 1 MM ZNSO4, 2.5 M AMMONIUM SULFATE; 30 MM 2-MERCAPTOETHANOL, 5% GLYCEROL; 0.5 MM 2-METHOXYESTRADIOL 3-O-SULFAMATE, PH 8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K