Experiment: 3BKB

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2HYY	An ensemble of three kinase domains from the PDB entries 2HYY, 2G2I, 2G2H
experimental model	PDB	2G2I	An ensemble of three kinase domains from the PDB entries 2HYY, 2G2I, 2G2H
experimental model	PDB	2G2H	An ensemble of three kinase domains from the PDB entries 2HYY, 2G2I, 2G2H

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2M Na2SO4, 0.1M Bis-Tris-Propane, 20% PEG 3350, 10% Ethylene glycol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.87	57.11

Symmetry
Space Group	P 63

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2007-08-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.98074	SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (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	1.78	43.81	100	0.128	0.128	18.7	14.1	46019	46019

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.78	1.88	100		0.787	0.787	2	5.9	6704

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	An ensemble of three kinase domains from the PDB entries 2HYY, 2G2I, 2G2H	1.78	43.81	45977	45977	2312	99.93	0.15	0.15	0.148	0.189	RANDOM	21.662

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]
0.39	0.19		0.39		-0.58

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.042
r_dihedral_angle_4_deg	12.284
r_dihedral_angle_3_deg	12.098
r_dihedral_angle_1_deg	5.941
r_mcbond_it	3.545
r_angle_refined_deg	1.532
r_angle_other_deg	1.118
r_mcbond_other	0.942
r_symmetry_vdw_other	0.265
r_nbd_refined	0.204

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.042
r_dihedral_angle_4_deg	12.284
r_dihedral_angle_3_deg	12.098
r_dihedral_angle_1_deg	5.941
r_mcbond_it	3.545
r_angle_refined_deg	1.532
r_angle_other_deg	1.118
r_mcbond_other	0.942
r_symmetry_vdw_other	0.265
r_nbd_refined	0.204
r_nbd_other	0.202
r_symmetry_hbond_refined	0.178
r_nbtor_refined	0.177
r_xyhbond_nbd_refined	0.158
r_chiral_restr	0.105
r_nbtor_other	0.085
r_symmetry_vdw_refined	0.078
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_mcangle_it