5BUJ

ERK2 complexed with a N-H tetrahydroazaindazole

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	2012-05-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	43.810, 71.266, 120.069
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.450 - 1.850
R-factor	0.173
Rwork	0.171
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1QNZC
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.078	0.707
Number of reflections	32649
<I/σ(I)>	20.4	2.08
Completeness [%]	99.9	98.8
Redundancy	5.9	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	RESERVOIR SOLUTION: 20% PEG 3350, 20MM MAGNESIUM FORMATE, PROTEIN SOLUTION 20MM TRIS PH 7.5, 150 MM NACL, 1MM TCEP FORMATION METHOD: SOAKING PROTOCOL: Low affinity compound WAS INCUBATED WITH THE PROTEIN AT 2MM FINAL CONCENTRATION BEFORE SETUP. EQUAL VOLUMES OF PROTEIN AND CRYSTALLANT WERE ADDED TO COVER-SLIP. CRYSTAL APPEAR AFTER SEVEAL DAYS. EXCHANGE SOAKING WAS PERFORMED USING 2MM COMPOUND AT LEAST OVERNIGHT. METHOD: VAPOR DIFFUSION - HANGING DROP TEMPERATURE: 291.0 CRYO PROTOCOL: MOTHER LIQUOR (200MM AMMONIUM SULFATE; 30% PEG MME 5K) + 20% GLYCEROL