5WP1

Complex of ERK2 with 5,7-dihydroxychromone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	48.685, 69.070, 59.845
Unit cell angles	90.00, 108.14, 90.00

Refinement procedure

Resolution	56.871 - 1.400
R-factor	0.1424
Rwork	0.141
R-free	0.17960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zxt
RMSD bond length	0.006
RMSD bond angle	0.895
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.051	0.437
Rpim	0.032	0.307
Number of reflections	236314
<I/σ(I)>	28.6	2.23
Completeness [%]	97.4	93.9
Redundancy	3.3	2.8
CC(1/2)		0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	290	1.1-1.3 M ammonium sulfate, 2% PEG500 MME, 0.1 M HEPES/NaOH, crystals soaked in precipitant solution containing 1.5 mM DHC in 2.5% DMSO for one week