2NN7

Structure of inhibitor binding to Carbonic Anhydrase I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-11-10
Detector	ADSC QUANTUM 315
Wavelength(s)	1.85
Spacegroup name	P 21 21 21
Unit cell lengths	62.421, 71.818, 121.965
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.280 - 1.850
Rwork	0.204
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2foy
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.113	0.391
Number of reflections	46613
<I/σ(I)>	6.1	2.6
Completeness [%]	98.6	96.3
Redundancy	3.9	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	277	PEG 3350, NaCl, HEPES, Tris, pH 7.0, vapor diffusion, temperature 277K
1	VAPOR DIFFUSION	7	277	PEG 3350, NaCl, HEPES, Tris, pH 7.0, vapor diffusion, temperature 277K