2NMX

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
Spacegroup name	P 21 21 21
Unit cell lengths	62.300, 72.140, 122.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.450 - 1.550
R-factor	0.216
Rwork	0.216
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2foy
RMSD bond length	0.005
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]	35.450	1.610
High resolution limit [Å]	1.550	1.550
Number of reflections	78912
<I/σ(I)>	7.5	2.2
Completeness [%]	99.9	99.8
Redundancy	6.96	6.86

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	277	PEG 3350, NaCl, HEPES, Tris, pH 7.0, vapor diffusion, temperature 277K, pH 7.00