5L70

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	P 1 21 1
Unit cell lengths	44.210, 83.370, 79.410
Unit cell angles	90.00, 99.98, 90.00

Refinement procedure

Resolution	78.210 - 2.200
R-factor	0.1769
Rwork	0.174
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.013
RMSD bond angle	1.591
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.370	43.541	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.088	0.348
Number of reflections	27767
<I/σ(I)>	6.3	5.9	1.9
Completeness [%]	96.4	97.5	96.1
Redundancy	3.2	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	ZnOAc, NaCac, PEG 8000, NaN3