1Y91

Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	Peg 3350, Hepes, Ammonium acetate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2	37.8

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 53.372	α = 90
b = 71.423	β = 90
c = 72.004	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

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	RIGAKU RAXIS IV++	mirrors	2003-07-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH3R	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.8	30	92.9	0.085	7.8	2.65	24371	24371	1	1	18.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.8	1.86	64.2		0.38	2.2	1.92	2575

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	pdb entry 1B39	2.15	25	1	14741	14431	752	97.9	0.2009	0.19612	0.29511	RANDOM	39.164

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]
0.01			0.64		-0.66

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.492
r_scangle_it	4.409
r_scbond_it	2.964
r_angle_refined_deg	2.076
r_mcangle_it	1.941
r_mcbond_it	1.099
r_nbd_refined	0.266
r_symmetry_vdw_refined	0.246
r_symmetry_hbond_refined	0.222
r_xyhbond_nbd_refined	0.203

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.492
r_scangle_it	4.409
r_scbond_it	2.964
r_angle_refined_deg	2.076
r_mcangle_it	1.941
r_mcbond_it	1.099
r_nbd_refined	0.266
r_symmetry_vdw_refined	0.246
r_symmetry_hbond_refined	0.222
r_xyhbond_nbd_refined	0.203
r_chiral_restr	0.146
r_bond_refined_d	0.022
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2282
Nucleic Acid Atoms
Solvent Atoms	190
Heterogen Atoms	33

Software

Software
Software Name	Purpose
REFMAC	refinement
CrystalClear	data reduction
d*TREK	data scaling
MOLREP	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.