4NW6

Rsk2 N-terminal kinase in complex with 2-amino-7-substituted benzoxazole compound 27

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	51.870, 60.530, 112.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.120 - 1.740
R-factor	0.1666
Rwork	0.165
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.990
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.120	1.810
High resolution limit [Å]	1.740	1.740
Rmerge	0.116	0.947
Number of reflections	36832
<I/σ(I)>	16	2.3
Completeness [%]	100.0	100
Redundancy	7.2	7.3

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