4FRC

Carbonic Anhydrase II in complex with N'-sulfamoylpyrrolidine-1-carboximidamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	42.179, 41.584, 72.296
Unit cell angles	90.00, 104.20, 90.00

Refinement procedure

Resolution	30.000 - 0.980
R-factor	0.1229
Rwork	0.123
R-free	0.13910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m14
RMSD bond length	0.016
RMSD bond angle	0.032
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.000
High resolution limit [Å]	0.980	0.980
Number of reflections	128536
<I/σ(I)>		2.6
Completeness [%]	92.4	53.7
Redundancy		1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	291	2.75 M (NH4)2SO4, 0.3 M NaCl, 0.15 mM p-chloromercurybenzoic acid 0.1 M Tris-HCl , pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K