3V01

Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	200
Detector technology	CCD
Collection date	2006-06-09
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 62
Unit cell lengths	81.619, 81.619, 129.521
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.705
R-factor	0.18942
Rwork	0.187
R-free	0.23977
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s9j
RMSD bond length	0.013
RMSD bond angle	1.628
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.700
Number of reflections	13330
<I/σ(I)>	24.23
Completeness [%]	99.7
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	286	16-20% w/v PEG8K, 0.1M HEPES, 250mM NH4H2PO4, 1mM TCEP, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 286K