3VQH

Bromine SAD partially resolves multiple binding modes for PKA inhibitor H-89

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.91969
Spacegroup name	P 21 21 21
Unit cell lengths	72.730, 75.180, 80.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.390 - 1.950
R-factor	0.19203
Rwork	0.190
R-free	0.23395
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ydt
RMSD bond length	0.010
RMSD bond angle	1.382
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.200
High resolution limit [Å]	1.730	1.950
Number of reflections	32645
<I/σ(I)>	19.08	5.68
Completeness [%]	99.3	98
Redundancy	4.6	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	277	10mg/ml protein, 25mM BisTris/MES pH6.9, 50mM KCl, 1.5mM octanoyl-N-methylglucamide, 1mM Protein kinase inhibitor peptide, 5mM H-89 in MeOH', VAPOR DIFFUSION, HANGING DROP, temperature 277K