6SFQ

Atomic resolution structure of human Carbonic Anhydrase II in complex with (R)-5-phenyloxazolidine-2,4-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.410, 41.608, 72.135
Unit cell angles	90.00, 104.48, 90.00

Refinement procedure

Resolution	41.060 - 1.000
R-factor	0.1272
Rwork	0.126
R-free	0.14680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.006
RMSD bond angle	0.941
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.608	1.060
High resolution limit [Å]	1.000	1.000
Number of reflections	128491	20448
<I/σ(I)>	12.79	2.22
Completeness [%]	97.6	96.2
Redundancy	3.61	3.45
CC(1/2)	0.999	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	Sodium citrate 1.4 M, TRIS 0.1 M, saturated with para-Chloromercuribenzoic acid