5L6T

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 315
Wavelength(s)	0.9801
Spacegroup name	P 1 21 1
Unit cell lengths	44.490, 83.810, 79.850
Unit cell angles	90.00, 99.98, 90.00

Refinement procedure

Resolution	78.640 - 2.650
R-factor	0.2233
Rwork	0.220
R-free	0.27820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2KS3
RMSD bond length	0.013
RMSD bond angle	1.673
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (6.5.015)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.642	83.810	2.790
High resolution limit [Å]	2.212	8.380	2.650
Rmerge		0.073	0.412
Number of reflections	15030
<I/σ(I)>	4.8	7	1.8
Completeness [%]	89.8	85.5	92.3
Redundancy	2.5	2.5	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	ZnOAc 0.2M NaCac 0.1 M PEG 8000 pH 7.1 NaN3