8XW7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	8XW6

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	298	10mM HEPES pH7.5, 250mM NaCl, 75mM KCl, 20% PEG1000, 5% glycerol, 50mM tricine pH8.0, 10mM Oxalate, 10mM FBP, 5mM ADP

Crystal Properties
Matthews coefficient	Solvent content
3.04	59.57

Symmetry
Space Group	C 2 2 21

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	Main beamline optics is a double-crystal monochromator and a horizontal focusing mirror	2023-10-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL44XU	0.900	SPring-8	BL44XU

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.1	47.22	100	0.067	0.071	1	19.63	9.2		81724

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.22			0.938	0.998	0.895

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	2.1	47.21	77629	4086	99.95	0.18815	0.18615	0.22684	RANDOM	53.046

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]
-3.85			-2.09		5.94

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.479
r_dihedral_angle_4_deg	18.2
r_dihedral_angle_3_deg	17.4
r_long_range_B_refined	9.804
r_long_range_B_other	9.803
r_scangle_other	8.111
r_dihedral_angle_1_deg	6.916
r_mcangle_it	6.22
r_mcangle_other	6.219
r_scbond_it	5.505

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.479
r_dihedral_angle_4_deg	18.2
r_dihedral_angle_3_deg	17.4
r_long_range_B_refined	9.804
r_long_range_B_other	9.803
r_scangle_other	8.111
r_dihedral_angle_1_deg	6.916
r_mcangle_it	6.22
r_mcangle_other	6.219
r_scbond_it	5.505
r_scbond_other	5.504
r_mcbond_it	4.533
r_mcbond_other	4.52
r_angle_other_deg	2.345
r_angle_refined_deg	1.657
r_chiral_restr	0.073
r_bond_other_d	0.036
r_bond_refined_d	0.01
r_gen_planes_other	0.01
r_gen_planes_refined	0.008
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