6X2S

Crystal Structure of Mek1(NQ)NES peptide bound to CRM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	93
Detector technology	CCD
Collection date	2018-04-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	106.898, 106.898, 303.449
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.324 - 2.496
R-factor	0.1978
Rwork	0.196
R-free	0.24640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hb2
RMSD bond length	0.003
RMSD bond angle	0.582
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.496	6.780	2.500
Rmerge	0.146	0.051	2.197
Rmeas	0.150	0.053	2.270
Rpim	0.035	0.012	0.560
Number of reflections	62200	3437	3045
<I/σ(I)>	5.3
Completeness [%]	99.9	99.8	99.8
Redundancy	18.1	19.3	15.3
CC(1/2)		0.999	0.591

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		273	17% (weight/vol) PEG3350, 100 mM Bis-Tris (pH 6.4), 200 mM ammonium nitrate, and 10 mM Spermine HCl