9PQ7 | pdb_00009pq7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		previously solved structure of MBP-Mcl-1 fusion protein was used as a search model

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.5	285	19% (w/v) PEG3350, 0.17M Magnesium formate

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.56

Symmetry
Space Group	P 21 21 2

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 EIGER X 16M		2020-07-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.9998	SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Rrim I (All)	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	1.24	80.46	80	0.039	0.039	0.037	0.999	20.6	8.1		119188

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	1.244	1.34	20.3		1.164	1.164	1.4	7.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.24	80.46	112985	6203	80.03	0.13513	0.13315	0.1465	0.1709	0.1753	RANDOM	22.48

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]
-0.44			1.1		-0.66

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	32.378
r_dihedral_angle_2_deg	32.371
r_dihedral_angle_4_deg	15.298
r_sphericity_bonded	12.999
r_dihedral_angle_3_deg	11.972
r_rigid_bond_restr	11.833
r_long_range_B_refined	6.086
r_scangle_other	5.955
r_scbond_it	5.874
r_scbond_other	5.864

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	32.378
r_dihedral_angle_2_deg	32.371
r_dihedral_angle_4_deg	15.298
r_sphericity_bonded	12.999
r_dihedral_angle_3_deg	11.972
r_rigid_bond_restr	11.833
r_long_range_B_refined	6.086
r_scangle_other	5.955
r_scbond_it	5.874
r_scbond_other	5.864
r_long_range_B_other	5.507
r_dihedral_angle_1_deg	5.127
r_mcangle_other	3.667
r_mcangle_it	3.642
r_mcbond_it	3.163
r_mcbond_other	3.163
r_angle_other_deg	2.048
r_angle_refined_deg	1.503
r_chiral_restr	0.093
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
r_gen_planes_other	0.007
r_bond_other_d	0.002
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4042
Nucleic Acid Atoms
Solvent Atoms	758
Heterogen Atoms	86