4FVN

Carbonic Anhydrase II in complex with N-(tetrahydropyrimidin-2(1H)-ylidene)sulfuric diamide

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	42.197, 41.420, 72.086
Unit cell angles	90.00, 104.22, 90.00

Refinement procedure

Resolution	30.000 - 1.050
R-factor	0.1393
Rwork	0.139
R-free	0.16490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fpt
RMSD bond length	0.015
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	1.070
High resolution limit [Å]	1.050	1.050
Number of reflections	106952
<I/σ(I)>	19.7	1.9
Completeness [%]	95.2	89.7
Redundancy	2.6	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	291	2.75 M AMMONIUMSULFATE, 0.15 mM P-CHLOROMERCURIBENZOIC ACID, 0.1 M TRIS-HCl, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K