3UBD

Structure of N-terminal domain of RSK2 kinase in complex with flavonoid glycoside SL0101

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	98.446, 40.700, 83.354
Unit cell angles	90.00, 114.54, 90.00

Refinement procedure

Resolution	24.400 - 1.530
R-factor	0.1949
Rwork	0.193
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g51
RMSD bond length	0.006
RMSD bond angle	0.973
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.560
High resolution limit [Å]	1.530	4.150	1.530
Rmerge	0.062	0.041	0.471
Number of reflections	46201
<I/σ(I)>	12.8
Completeness [%]	99.5	98.8	95.1
Redundancy	4.5	4.8	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	7	293	0.1 M HEPES pH 7.0, 30% Jeffamine ED2003, hanging drop, temperature 293K