9HRC

Structure of MNK2 in complex with inhibitor NUCC-0201049

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976254
Spacegroup name	P 32 2 1
Unit cell lengths	106.927, 106.927, 69.952
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.002 - 3.161
Rwork	0.183
R-free	0.24340
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.002
RMSD bond angle	0.768
Data reduction software	XDS (20170601)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.820	55.820	3.380
High resolution limit [Å]	3.160	8.940	3.160
Rmerge	0.143	0.068	1.183
Rmeas	0.150	0.071	1.241
Rpim	0.045	0.022	0.374
Number of reflections	8187	407	1461
<I/σ(I)>	15.2	39.6	2.8
Completeness [%]	100.0	99.8	100
Redundancy	20.3	18.2	20.9
CC(1/2)	0.999	0.998	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	298	0.02 M Magnesium Chloride, 0.1 M HEPES-NaOH pH 7.1 and 29% w/v Sodium Polyacrylate 5100