5BVD

Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase

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]	100
Detector technology	CCD
Collection date	2013-06-20
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	44.271, 71.282, 120.451
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.345 - 1.900
R-factor	0.172
Rwork	0.170
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ERK
RMSD bond length	0.008
RMSD bond angle	1.058
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]	71.280
High resolution limit [Å]	1.900
Rmerge	0.069
Number of reflections	30901
<I/σ(I)>	19.1
Completeness [%]	100.0
Redundancy	6

Crystallization Conditions

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