4NW5

Rsk2 N-terminal kinase in complex with 2-amino-7-substituted benzoxazole compound 8

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]	100
Detector technology	CCD
Collection date	2010-11-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	P 21 21 21
Unit cell lengths	51.830, 60.540, 112.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.040 - 1.940
R-factor	0.1752
Rwork	0.173
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.020
Data reduction software	PROCESS
Data scaling software	PROCESS
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.040	2.010
High resolution limit [Å]	1.940	1.940
Rmerge	0.122	0.724
Number of reflections	26981
<I/σ(I)>	13	2.6
Completeness [%]	100.0	100
Redundancy	5.9	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	7-8 mg/mL protein mixed 1:1:0.5 with 12-24% PEG3350 plus 100 mM sodium malonate pH 5-7 and microseeds, VAPOR DIFFUSION, HANGING DROP, temperature 291K