7OYP

Carbonic anhydrase II in complex with Hit3-t1 (MH172)

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	42.325, 41.347, 72.403
Unit cell angles	90.00, 104.57, 90.00

Refinement procedure

Resolution	40.960 - 1.050
R-factor	0.1178
Rwork	0.117
R-free	0.13430
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.011
RMSD bond angle	1.702
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]	40.960	40.960	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.042	0.027	0.370
Rmeas	0.049	0.032	0.482
Total number of observations	349672
Number of reflections	101502	4339	9263
<I/σ(I)>	14.44	41.24	1.93
Completeness [%]	89.5	98.7	50.6
Redundancy	3.445	3.696	2.291
CC(1/2)	0.999	0.999	0.776

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