7OYO

Carbonic anhydrase II in complex with Hit4 (MH70)

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 PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.245, 41.384, 72.236
Unit cell angles	90.00, 104.49, 90.00

Refinement procedure

Resolution	40.900 - 1.030
R-factor	0.1365
Rwork	0.136
R-free	0.16700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.012
RMSD bond angle	1.739
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]	40.900	40.900	1.090
High resolution limit [Å]	1.030	3.080	1.030
Rmerge	0.064	0.049	0.639
Rmeas	0.074	0.057	0.744
Total number of observations	418659
Number of reflections	108711	4584	14523
<I/σ(I)>	10.11	27.35	1.63
Completeness [%]	90.8	99	75.4
Redundancy	3.851	4.009	3.721
CC(1/2)	0.997	0.995	0.721

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