5HD7

Dissecting Therapeutic Resistance to ERK Inhibition Rat Mutant SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	2014-02-27
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	70.986, 91.422, 62.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.040 - 1.690
R-factor	0.1823
Rwork	0.181
R-free	0.20670
RMSD bond length	0.010
RMSD bond angle	1.020
Data scaling software	autoPROC (1.1.2)
Phasing software	MOLREP
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.030	1.696
High resolution limit [Å]	1.690	1.690
Rmerge	0.051	0.604
Number of reflections	44558
<I/σ(I)>	27.6	3.7
Completeness [%]	95.7	91.4
Redundancy	9.7	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	277	0.1M MES, PH 6.4, 2.0M AMMONIUM SULFATE, 5% PEG 400, 0.5% DMSO, 1% GLYEROL, 0.0005M OLOMOUCINE, 10 DAY SOAK WITH 500 MICROMOLAR OF NEW COMPOUND