Experiment: 6Q3F

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1HCK

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	10MG/ML CDK2 10% V/V PEG3350, 50 MM HEPES/NAOH, 50 MM NA/K PHOSPHATE, PH 7.5.

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.51

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	100	PIXEL	DECTRIS PILATUS 6M		2016-09-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.98	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	1.18	50.74	99.9	0.02	0.99	14.7	1.9		90732

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.18	1.2	99.5		0.66	0.47	1.3	1.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	1HCK	1.18	50.74	86255	4477	99.8	0.16276	0.1613	0.18857	RANDOM	25.539

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]
-1.9			0.17		1.73

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.937
r_rigid_bond_restr	23.278
r_dihedral_angle_4_deg	17.516
r_dihedral_angle_3_deg	14.676
r_mcangle_other	13.695
r_mcangle_it	13.529
r_mcbond_it	10.82
r_mcbond_other	10.28
r_scangle_other	10.205
r_long_range_B_refined	10.178

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.937
r_rigid_bond_restr	23.278
r_dihedral_angle_4_deg	17.516
r_dihedral_angle_3_deg	14.676
r_mcangle_other	13.695
r_mcangle_it	13.529
r_mcbond_it	10.82
r_mcbond_other	10.28
r_scangle_other	10.205
r_long_range_B_refined	10.178
r_long_range_B_other	10.176
r_scbond_it	7.89
r_scbond_other	7.887
r_dihedral_angle_1_deg	5.617
r_angle_other_deg	2.365
r_angle_refined_deg	2.154
r_chiral_restr	0.126
r_bond_other_d	0.033
r_gen_planes_other	0.026
r_bond_refined_d	0.017
r_gen_planes_refined	0.014
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_sphericity_free
r_sphericity_bonded