5EIJ

Carbonic Anhydrase II in complex with Sulfonamide Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-18
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9782
Spacegroup name	P 1 21 1
Unit cell lengths	42.386, 41.663, 72.707
Unit cell angles	90.00, 104.04, 90.00

Refinement procedure

Resolution	20.000 - 1.990
R-factor	0.1617
Rwork	0.159
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.008
RMSD bond angle	1.170
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.020
High resolution limit [Å]	1.990	5.370	1.990
Rmerge	0.060	0.062	0.114
Rmeas	0.077	0.080	0.149
Rpim	0.049	0.051	0.095
Total number of observations	32115
Number of reflections	15741
<I/σ(I)>	18.9
Completeness [%]	90.9	84.7	91.9
Redundancy	2	2	1.9
CC(1/2)		0.982	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	1.6M sodium citrate, 50mM Tris