5BUE

ERK2 complexed with N-benzylpyridone tetrahydroazaindazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	160
Detector technology	CCD
Collection date	2012-05-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	43.750, 71.360, 119.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.890 - 2.400
R-factor	0.1848
Rwork	0.182
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.890	2.530
High resolution limit [Å]	2.400	2.400
Number of reflections	15174
<I/σ(I)>	9.2	2
Completeness [%]	99.2	99
Redundancy	3.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	RESERVOIR SOLUTION : 0.2M MAGNESIUM FORMATE, 20% PEG 3350 PROTEIN SOLUTION : 20.7MG/ML IN 20MM TRIS PH 7.5, 150MM NACL, 1MM TCEP(NO GLYCEROL) SOAKING PROTOCOL: COMPOUND WAS INCUBATED WITH THE PROTEIN AT 1MM FINAL CONCENTRATION BEFORE SETUP. EQUAL VOLUMES OF PROTEIN AND CRYSTALLANT WERE ADDED TO COVERSLIP CRYO PROTOCOL : SOAKING BUFFER: 0.2M MAGNESIUM FORMATE, 20% PEG 3350, 20% GLYCEROL, 2MM COMPOUND A CRYSTAL WAS TRANSFERRED TO A 5UL SOAKING BUFFER ON A SCREWED CUP LID. 100UL OF RESERVOIR VOLUME WAS USED TO KEEP THE DROP FROM DRYING-OUT