5BUI

ERK2 complexed with 2-pyridiyl 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	2011-09-07
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	43.830, 71.250, 120.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.700 - 2.120
R-factor	0.172
Rwork	0.169
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ojg
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.910	2.230
High resolution limit [Å]	2.120	2.120
Rmerge	0.068	0.372
Number of reflections	21369
<I/σ(I)>	14.2	3.5
Completeness [%]	97.3	95.1
Redundancy	4.3	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	RESERVOIR SOLUTION : 200MM CALCIUM ACETATE; 20% PEG3350 PROTEIN SOLUTION : 20.7MG/ML IN 20MM TRIS PH 7.5, 150MM NACL,1MM TCEP(NO GLYCEROL) FORMATION METHOD : CO-CRYSTALLIZATION PROTOCOL : COMPOUND (NVP-LLG040) WAS INCUBATED WITH THE PROTEIN AT 1MM FINAL CONCENTRATION BEFORE SETUP. EQUAL VOLUMES OF PROTEIN AND CRYSTALLANT WERE ADDED TO COVERSLIP METHOD: VAPOR DIFFUSION - HANGING DROP TEMPERATURE: 291.0 CRYO PROTOCOL: MOTHER LIQUOR (200MM CALCIUM ACETATE; 20% PEG3350) + 20% GLYCEROL