5L9E

CRYSTAL STRUCTURE OF HUMAN CARBONIC ANHYDRASE II IN COMPLEX WITH A QUINOLINE OLIGOAMIDE FOLDAMER

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9801
Spacegroup name	I 1 2 1
Unit cell lengths	125.972, 75.140, 141.098
Unit cell angles	90.00, 100.08, 90.00

Refinement procedure

Resolution	85.390 - 2.900
R-factor	0.2438
Rwork	0.242
R-free	0.27310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.011
RMSD bond angle	1.456
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.390	85.390	3.070
High resolution limit [Å]	2.890	8.680	2.890
Rmerge	0.170	0.126	0.558
Rmeas	0.204
Rpim	0.111
Total number of observations	88990
Number of reflections	28671
<I/σ(I)>	5.6
Completeness [%]	98.1	97.7	94.1
Redundancy	3.1	3.2	3
CC(1/2)	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	293	ZnOAc, NaCac, PEG 8000, NaN3