2X7U

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	SRS BEAMLINE PX14.2
Synchrotron site	SRS
Beamline	PX14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-01-19
Detector	ADSC QUANTUM 4r
Spacegroup name	P 21 21 21
Unit cell lengths	42.502, 69.540, 73.207
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.910 - 2.120
R-factor	0.198
Rwork	0.198
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ttm
RMSD bond length	0.006
RMSD bond angle	1.300
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	2.230
High resolution limit [Å]	2.100	2.100
Rmerge	0.070	0.380
Number of reflections	12877
<I/σ(I)>	15.2	2.8
Completeness [%]	82.0	42.1
Redundancy	2.2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	100 MM TRIS-HCL, 1 MM ZNSO4, 2.38 M AMMONIUM SULFATE; 30 MM 2-MERCAPTOETHANOL, 2.5% GLYCEROL; 0.5 MM 2-METHOXYESTRADIOL 3-O-SULFAMATE, PH 8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K