1SVH

Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	CCD
Collection date	2003-02-17
Detector	MARRESEARCH
Wavelength(s)	1.05
Spacegroup name	P 21 21 21
Unit cell lengths	73.166, 79.155, 80.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.300
R-factor	0.214
Rwork	0.212
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.614
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.200	2.420
High resolution limit [Å]	2.300	2.300
Number of reflections	21173
<I/σ(I)>	7.9	3
Completeness [%]	99.2	99.9
Redundancy	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	278	LiCl, MesBisTris, methanol, MEGA-8 , pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 278K