3M2N

Crystal structure of human carbonic anhydrase isozyme II with 4-{2-[N-(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-20
Detector	MAR CCD 165 mm
Wavelength(s)	0.8120
Spacegroup name	P 1 21 1
Unit cell lengths	42.041, 41.253, 71.858
Unit cell angles	90.00, 104.74, 90.00

Refinement procedure

Resolution	39.780 - 1.650
R-factor	0.15951
Rwork	0.155
R-free	0.20304
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nno
RMSD bond length	0.029
RMSD bond angle	2.443
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.240	1.740
High resolution limit [Å]	1.650	1.650
Rmerge	0.076	0.211
Number of reflections	28936
<I/σ(I)>	26.3	8.6
Completeness [%]	100.0	100
Redundancy	9.6	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M Na-Bicine pH 9, 2M Na-Malonate pH7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K