Experiment: 2GNF

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other		an unpublished structure of the binary complex of PKA C alpha wildtype enzyme with PKI(5-24)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		278	Methanol, LiCl, MesBisTris, EDTA, DTT, Mega8, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 278K

Crystal Properties
Matthews coefficient	Solvent content
2.59	52.49

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	CCD	MARRESEARCH		2004-07-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6	1.05	MPG/DESY, HAMBURG	BW6

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	2.161	55.048	100			24519	24519

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.16	2.28	91.7

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X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	an unpublished structure of the binary complex of PKA C alpha wildtype enzyme with PKI(5-24)	2.28	22.08	19894	19166	1015	96.34	0.20095	0.19813	0.25831	RANDOM	37.36

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]
0.84			1.18		-2.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.044
r_scangle_it	3.779
r_scbond_it	2.285
r_angle_refined_deg	1.638
r_mcangle_it	1.62
r_angle_other_deg	0.89
r_mcbond_it	0.875
r_symmetry_vdw_other	0.276
r_symmetry_hbond_refined	0.27
r_nbd_other	0.236

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.044
r_scangle_it	3.779
r_scbond_it	2.285
r_angle_refined_deg	1.638
r_mcangle_it	1.62
r_angle_other_deg	0.89
r_mcbond_it	0.875
r_symmetry_vdw_other	0.276
r_symmetry_hbond_refined	0.27
r_nbd_other	0.236
r_symmetry_vdw_refined	0.235
r_nbd_refined	0.201
r_xyhbond_nbd_refined	0.151
r_chiral_restr	0.099
r_nbtor_other	0.089
r_bond_refined_d	0.019
r_gen_planes_refined	0.006
r_gen_planes_other	0.004
r_bond_other_d	0.002