4I5H

Crystal Structure of a Double Mutant Rat Erk2 Complexed With a Type II Quinazoline Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-16
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54187
Spacegroup name	P 31 2 1
Unit cell lengths	77.240, 77.240, 121.791
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.462 - 1.900
R-factor	0.2201
Rwork	0.218
R-free	0.25650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.487
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	15.462	15.462	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.012	0.012
Total number of observations		10724	17195
Number of reflections	33356
<I/σ(I)>	12.7	11.7	0.7
Completeness [%]	98.7	94.3	92.8
Redundancy	9	9.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	295	90 mM sodium citrate, 20% (w/v) PEG 6000, 0.7% n-butanol, pH 5.8, sitting drop, temperature 295K, VAPOR DIFFUSION, SITTING DROP