7OYM

Carbonic anhydrase II in complex with Hit2 (MH65)

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	2018-07-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.260, 41.270, 72.300
Unit cell angles	90.00, 104.44, 90.00

Refinement procedure

Resolution	40.930 - 0.980
R-factor	0.136
Rwork	0.136
R-free	0.16020
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.013
RMSD bond angle	1.765
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]	40.930	40.930	1.060
High resolution limit [Å]	0.980	2.990	1.000
Rmerge	0.048	0.041	0.481
Rmeas	0.056	0.047	0.588
Number of reflections	122587	5017	14875
<I/σ(I)>	12.57	32.7	1.77
Completeness [%]	93.8	99.4	70.8
Redundancy	3.542	3.967	2.756
CC(1/2)	0.998	0.997	0.799

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