Experiment: 5DEM

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M calcium acetate, 0.1M imidazole pH8.0, 20% PEG 1000

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.17

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	80	CCD	RAYONIX MX300HS		2015-01-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.0	APS	22-ID

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	1.809	110.26	98.8	38.54	7.5		130011

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	1.81	110.26	122365	6531	97.91	0.18578	0.1844	0.21135	RANDOM	24.365

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]
-0.2			0.24		-0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.908
r_dihedral_angle_4_deg	20.441
r_dihedral_angle_3_deg	12.845
r_dihedral_angle_1_deg	6.062
r_long_range_B_refined	6.033
r_long_range_B_other	6.023
r_scangle_other	4.793
r_angle_other_deg	3.657
r_scbond_it	3.171
r_scbond_other	3.171

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.908
r_dihedral_angle_4_deg	20.441
r_dihedral_angle_3_deg	12.845
r_dihedral_angle_1_deg	6.062
r_long_range_B_refined	6.033
r_long_range_B_other	6.023
r_scangle_other	4.793
r_angle_other_deg	3.657
r_scbond_it	3.171
r_scbond_other	3.171
r_mcangle_it	2.906
r_mcangle_other	2.906
r_mcbond_it	2.096
r_mcbond_other	2.095
r_angle_refined_deg	1.397
r_chiral_restr	0.089
r_gen_planes_other	0.031
r_gen_planes_refined	0.015
r_bond_refined_d	0.012
r_bond_other_d
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