3V04

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	2008-07-10
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 62
Unit cell lengths	82.113, 82.113, 129.303
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.700
R-factor	0.21332
Rwork	0.212
R-free	0.24295
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s9j
RMSD bond length	0.007
RMSD bond angle	1.049
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.700
Number of reflections	13612
<I/σ(I)>	22.88
Completeness [%]	99.9
Redundancy	5.3

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