5EKH

Human Carbonic Anhydrase II complexed with a two-faced guest

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-23
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.282
Spacegroup name	P 1 21 1
Unit cell lengths	42.380, 41.390, 72.110
Unit cell angles	90.00, 104.04, 90.00

Refinement procedure

Resolution	32.197 - 1.340
R-factor	0.1384
Rwork	0.137
R-free	0.16180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.005
RMSD bond angle	1.107
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.12)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.390	41.390	1.360
High resolution limit [Å]	1.340	7.340	1.340
Rmerge	0.058	0.038	0.262
Rpim	0.023	0.015	0.102
Total number of observations	388992	2413	17957
Number of reflections	51125
<I/σ(I)>	24.2	42.2	7.8
Completeness [%]	93.8	96.6	88.6
Redundancy	7.6	6.9	7.6
CC(1/2)	0.999	0.999	0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	50 mM Tris, pH 7.0, 1.3 M sodium citrate