Experiment: 6K92

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	16% PEG 8000, 0.1M Sodium Cacodylate, 0.32M Calcium Acetate, 6% Glycerol

Crystal Properties
Matthews coefficient	Solvent content
2.1	41.3

Symmetry
Space Group	P 1 21 1

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		2018-05-18	M	SINGLE WAVELENGTH

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

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.85	35.76	95.1	14.6	4.2		47360

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.85	1.89

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	1.85	35.57	44999	2335	94.74	0.18085	0.17915	0.21425	RANDOM	18.379

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]
0.48		-0.21	-0.37		-0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.969
r_dihedral_angle_4_deg	15.218
r_dihedral_angle_3_deg	11.956
r_dihedral_angle_1_deg	7.091
r_long_range_B_refined	4.365
r_long_range_B_other	4.342
r_scangle_other	2.988
r_mcangle_it	2.648
r_mcangle_other	2.647
r_scbond_it	2.173

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.969
r_dihedral_angle_4_deg	15.218
r_dihedral_angle_3_deg	11.956
r_dihedral_angle_1_deg	7.091
r_long_range_B_refined	4.365
r_long_range_B_other	4.342
r_scangle_other	2.988
r_mcangle_it	2.648
r_mcangle_other	2.647
r_scbond_it	2.173
r_scbond_other	2.049
r_mcbond_it	1.85
r_mcbond_other	1.85
r_angle_refined_deg	1.645
r_angle_other_deg	1.452
r_chiral_restr	0.078
r_bond_refined_d	0.01
r_gen_planes_refined	0.009
r_bond_other_d	0.001
r_gen_planes_other	0.001
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