5BVE

Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-05-29
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	44.242, 70.672, 120.307
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.523 - 2.000
R-factor	0.1748
Rwork	0.172
R-free	0.21980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ERK
RMSD bond length	0.008
RMSD bond angle	1.075
Data reduction software	PROCESS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	70.670
High resolution limit [Å]	2.000
Rmerge	0.064
Number of reflections	26269
<I/σ(I)>	16.5
Completeness [%]	99.9
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20mM Mg Sulfate, 20% PEG 3350