7OYR

Carbonic anhydrase II in complex with Hit3-t4 (MH181)

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	42.272, 41.218, 72.483
Unit cell angles	90.00, 104.51, 90.00

Refinement procedure

Resolution	40.920 - 1.150
R-factor	0.124
Rwork	0.123
R-free	0.15070
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.011
RMSD bond angle	1.719
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]	40.920	40.920	1.220
High resolution limit [Å]	1.150	3.430	1.150
Rmerge	0.067	0.054	0.468
Rmeas	0.079	0.063	0.578
Total number of observations	272622
Number of reflections	76454	3289	7345
<I/σ(I)>	9.88	21.72	2.11
Completeness [%]	88.5	97.9	52.9
Redundancy	3.566	3.44	2.776
CC(1/2)	0.996	0.994	0.783

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