5L6K

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	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-14
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	44.070, 84.870, 77.220
Unit cell angles	90.00, 97.81, 90.00

Refinement procedure

Resolution	76.500 - 1.700
R-factor	0.155
Rwork	0.154
R-free	0.18130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.017
RMSD bond angle	1.868
Data reduction software	XDS (1.3.2015)
Data scaling software	SCALA (1.3.2015)
Phasing software	PHASER (6.5.016)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.640		1.760
High resolution limit [Å]	1.700	3.700	1.700
Rmerge	0.084	0.037	0.693
Number of reflections	61725
<I/σ(I)>	11.34	33.46	1.93
Completeness [%]	99.7	99.9	99.8
Redundancy	4.4
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	293	NaAc, PEG 4000