Experiment: 5DWD

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.05M Calcium chloride dehydrate;0.1M BIS-TRIS pH 6.5;30%(v/v) Polyethylene glycol monomethyl ether 550

Crystal Properties
Matthews coefficient	Solvent content
1.95	36.84

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	CCD	ADSC QUANTUM 315		2015-05-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U	0.9785	SSRF	BL17U

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	1.66	64.86	99.1	22.54	6.4		45616

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	1.66	64.86	43312	2304	98.17	0.15813	0.15583	0.2001	RANDOM	25.879

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]
0.61		-1.04	0.48		-0.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.525
r_dihedral_angle_4_deg	15.857
r_dihedral_angle_3_deg	14.533
r_long_range_B_refined	7.393
r_long_range_B_other	7.393
r_dihedral_angle_1_deg	6.771
r_scangle_other	5.231
r_scbond_it	3.547
r_scbond_other	3.544
r_mcangle_other	3.456

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.525
r_dihedral_angle_4_deg	15.857
r_dihedral_angle_3_deg	14.533
r_long_range_B_refined	7.393
r_long_range_B_other	7.393
r_dihedral_angle_1_deg	6.771
r_scangle_other	5.231
r_scbond_it	3.547
r_scbond_other	3.544
r_mcangle_other	3.456
r_mcangle_it	3.449
r_mcbond_it	2.418
r_mcbond_other	2.401
r_angle_refined_deg	2.063
r_angle_other_deg	1.161
r_chiral_restr	0.168
r_bond_refined_d	0.02
r_gen_planes_refined	0.012
r_bond_other_d	0.002
r_gen_planes_other	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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded