Experiment: 2GNL

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		an unpublished structure of the binary complex of PKA C alpha wildtype enzyme with PKI(5-24)

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	278	Methanol, LiCl, MesBisTris, DTT, EDTA, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K

Crystal Properties
Matthews coefficient	Solvent content
2.55	51.75

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	77	IMAGE PLATE	MAR scanner 180 mm plate		2003-12-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	SIEMENS	1.05

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.598	24.85	100			14022	14022

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	an unpublished structure of the binary complex of PKA C alpha wildtype enzyme with PKI(5-24)	2.6	24.85	12774	12506	671	94.38	0.20298	0.19778	0.3026	RANDOM	37.837

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.64			0.41		-1.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.939
r_scangle_it	2.752
r_scbond_it	1.62
r_angle_refined_deg	1.587
r_mcangle_it	1.171
r_angle_other_deg	0.856
r_mcbond_it	0.641
r_nbd_other	0.227
r_symmetry_vdw_other	0.222
r_nbd_refined	0.208

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.939
r_scangle_it	2.752
r_scbond_it	1.62
r_angle_refined_deg	1.587
r_mcangle_it	1.171
r_angle_other_deg	0.856
r_mcbond_it	0.641
r_nbd_other	0.227
r_symmetry_vdw_other	0.222
r_nbd_refined	0.208
r_xyhbond_nbd_refined	0.181
r_symmetry_vdw_refined	0.164
r_symmetry_hbond_refined	0.123
r_nbtor_other	0.087
r_chiral_restr	0.086
r_bond_refined_d	0.017
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded