Experiment: 8QMM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		in-house model

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 4000, Thirs ph 8, LiSO4

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.22

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 PILATUS 6M		2023-04-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	0.8856	ESRF	ID23-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.2	51	98.8	0.998	12.96	3.3		115093

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.2	1.23			0.465

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.2	50.39	109424	5681	99.51	0.12731	0.12601	0.15198	RANDOM	18.182

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]
-0.57			0.82		-0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.947
r_dihedral_angle_2_deg	6.925
r_dihedral_angle_1_deg	6.085
r_long_range_B_refined	4.902
r_rigid_bond_restr	4.44
r_long_range_B_other	3.737
r_scangle_other	2.155
r_angle_refined_deg	1.884
r_scbond_it	1.828
r_scbond_other	1.704

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	14.947
r_dihedral_angle_2_deg	6.925
r_dihedral_angle_1_deg	6.085
r_long_range_B_refined	4.902
r_rigid_bond_restr	4.44
r_long_range_B_other	3.737
r_scangle_other	2.155
r_angle_refined_deg	1.884
r_scbond_it	1.828
r_scbond_other	1.704
r_mcangle_it	1.372
r_mcangle_other	1.371
r_mcbond_it	1.042
r_mcbond_other	1.04
r_angle_other_deg	0.984
r_chiral_restr	0.139
r_bond_refined_d	0.021
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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