5EKM

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	42.310, 41.350, 72.040
Unit cell angles	90.00, 104.06, 90.00

Refinement procedure

Resolution	32.144 - 1.330
R-factor	0.1432
Rwork	0.142
R-free	0.16660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.165
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]	41.350	41.350	1.350
High resolution limit [Å]	1.330	7.280	1.330
Rmerge	0.059	0.047	0.223
Rpim	0.023	0.020	0.087
Total number of observations	400949	2312	18855
Number of reflections	52885
<I/σ(I)>	23.6	38.4	8.9
Completeness [%]	95.3	96.2	91.7
Redundancy	7.6	6.5	7.5
CC(1/2)	0.999	0.996	0.977

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