Experiment: 5DR2

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3FDN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.4	292	100 mM HEPES pH 7.4, 200 mM magnesium sulphate, 2-20 PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.27

Symmetry
Space Group	P 61 2 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		2015-05-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9184	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.46	72.11	100	0.086	18.7	18.1		12898			84.34

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.46	2.52	100		2.149	1.6	19

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	3FDN	2.46	72.11	12179	667	99.98	0.2246	0.22133	0.28495	RANDOM	80.765

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]
-0.05	-0.03		-0.05		0.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.606
r_dihedral_angle_4_deg	20.891
r_dihedral_angle_3_deg	19.264
r_long_range_B_refined	12.739
r_long_range_B_other	12.739
r_scangle_other	9.913
r_mcangle_it	9.174
r_mcangle_other	9.17
r_scbond_it	7.787
r_scbond_other	7.785

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.606
r_dihedral_angle_4_deg	20.891
r_dihedral_angle_3_deg	19.264
r_long_range_B_refined	12.739
r_long_range_B_other	12.739
r_scangle_other	9.913
r_mcangle_it	9.174
r_mcangle_other	9.17
r_scbond_it	7.787
r_scbond_other	7.785
r_mcbond_it	7.69
r_mcbond_other	7.689
r_dihedral_angle_1_deg	5.872
r_angle_refined_deg	1.903
r_angle_other_deg	1.114
r_chiral_restr	0.105
r_bond_refined_d	0.017
r_gen_planes_refined	0.008
r_bond_other_d	0.006
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