5Z1E

MAP2K7 C218S mutant-inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AichiSR BEAMLINE BL2S1
Synchrotron site	AichiSR
Beamline	BL2S1
Temperature [K]	95
Detector technology	CCD
Collection date	2017-09-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.12
Spacegroup name	P 21 21 21
Unit cell lengths	53.910, 70.830, 92.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.600 - 2.300
R-factor	0.19853
Rwork	0.194
R-free	0.28345
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5y90
RMSD bond length	0.013
RMSD bond angle	1.564
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.600	2.440
High resolution limit [Å]	2.300	2.300
Number of reflections	16329
<I/σ(I)>	9.7
Completeness [%]	99.8
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	PEG 3350, sodium citrate