Experiment: 6Q4C

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
1.96	37.24

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	IMAGE PLATE	MAR scanner 300 mm plate		2016-09-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.54

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	1.73	42.66	93.6	0.023	1	29.7	3.2		26999

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	1.73	1.76	86.9		0.3	0.88	3.2	2.3

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	1.73	29.78	25698	1301	92.22	0.1821	0.17999	0.22267	RANDOM	28.759

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]
0.22			0.65		-0.87

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.22
r_dihedral_angle_3_deg	15.051
r_dihedral_angle_4_deg	14.885
r_long_range_B_refined	7.168
r_long_range_B_other	7.167
r_dihedral_angle_1_deg	6.65
r_scangle_other	4.992
r_mcangle_it	3.723
r_mcangle_other	3.722
r_scbond_it	3.187

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.22
r_dihedral_angle_3_deg	15.051
r_dihedral_angle_4_deg	14.885
r_long_range_B_refined	7.168
r_long_range_B_other	7.167
r_dihedral_angle_1_deg	6.65
r_scangle_other	4.992
r_mcangle_it	3.723
r_mcangle_other	3.722
r_scbond_it	3.187
r_scbond_other	3.186
r_mcbond_it	2.588
r_mcbond_other	2.585
r_angle_other_deg	2.305
r_angle_refined_deg	1.586
r_chiral_restr	0.085
r_bond_other_d	0.034
r_gen_planes_other	0.012
r_bond_refined_d	0.009
r_gen_planes_refined	0.009
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded