4LP6

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 ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-15
Detector	MARRESEARCH
Wavelength(s)	0.873
Spacegroup name	P 1 21 1
Unit cell lengths	45.960, 84.170, 76.700
Unit cell angles	90.00, 97.18, 90.00

Refinement procedure

Resolution	41.500 - 2.150
R-factor	0.1942
Rwork	0.191
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.016
RMSD bond angle	1.801
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.640		2.280
High resolution limit [Å]	2.150	6.390	2.150
Rmerge	0.062	0.030	0.837
Number of reflections	31709	1221	5017
<I/σ(I)>	18	49.91	2.21
Completeness [%]	99.6	97.6	98.2
Redundancy	6.3	5.8	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.15	293	ZnAc, NaCac, PEG 8000, NaN3, pH 7.15, VAPOR DIFFUSION, HANGING DROP, temperature 293K