Experiment: 1B39

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		UNPUBLISHED

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	streak seeding	7.5		STREAK SEEDING FROM UNPHOSPHORYLATED CDK2 CRYSTALS, USING PHOSPHORYLATED CDK2 PROTEIN PREEQUILIBRATED AGAINST WELL SOLUTION. PROTEIN AT 10 MG/ML IN 50MM TRIS/HCL PH7.5, 50MM NACL. WELL SOLUTION OF 12-16% PEG 3350, 0.1M TRIS/HCL PH 7.5, 50MM AMMONIUM ACETATE., streak seeding

Crystal Properties
Matthews coefficient	Solvent content
2.04	45

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 345 mm plate			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7B		EMBL/DESY, HAMBURG	BW7B

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	2.1	20	96.3	0.12	4.1	4.4		15947

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)
	2.1	2.23	97.2		0.38	2

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	OTHER	FREE-R	UNPUBLISHED	2.1	20	15947		96	0.2	0.27	RANDOM 5%

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_chiral_restr	0.172
p_angle_d	0.049
p_planar_d	0.044
p_bond_d	0.02
p_angle_deg
p_hb_or_metal_coord
p_mcbond_it
p_mcangle_it
p_scbond_it
p_scangle_it

RMS Deviations
Key	Refinement Restraint Deviation
p_chiral_restr	0.172
p_angle_d	0.049
p_planar_d	0.044
p_bond_d	0.02
p_angle_deg
p_hb_or_metal_coord
p_mcbond_it
p_mcangle_it
p_scbond_it
p_scangle_it
p_plane_restr
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_xyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor