7OYQ

Carbonic anhydrase II in complex with Hit3-t2 (MH174)

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	2019-10-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.233, 41.269, 72.518
Unit cell angles	90.00, 104.45, 90.00

Refinement procedure

Resolution	35.580 - 1.150
R-factor	0.1443
Rwork	0.143
R-free	0.18050
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5po6
RMSD bond length	0.012
RMSD bond angle	1.807
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	FFT
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.580	35.580	1.220
High resolution limit [Å]	1.150	3.430	1.150
Rmerge	0.058	0.022	0.921
Rmeas	0.068	0.026	1.097
Total number of observations	302532
Number of reflections	84270	3313	12950
<I/σ(I)>	11.19	47.32	1.31
Completeness [%]	97.4	98.3	93.1
Redundancy	3.59	3.57	3.37
CC(1/2)	0.999	0.999	0.635

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	1.6 M sodium citrate, 50 mM Tris-H2SO4