7OYN

Carbonic anhydrase II in complex with Hit3 (MH57)

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	42.230, 41.300, 72.220
Unit cell angles	90.00, 104.40, 90.00

Refinement procedure

Resolution	35.560 - 0.980
R-factor	0.1212
Rwork	0.121
R-free	0.13630
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.011
RMSD bond angle	1.735
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]	35.560	35.560	1.060
High resolution limit [Å]	0.980	2.990	1.000
Rmerge	0.038	0.028	0.491
Rmeas	0.044	0.032	0.586
Number of reflections	116713	4978	13123
<I/σ(I)>	15.13	45.99	2
Completeness [%]	89.5	98.7	62.4
Redundancy	3.751	3.972	3.25
CC(1/2)	0.999	0.999	0.760

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