Experiment: 5DRD

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 sulfate, 2-20% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.66	53.74

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	2.13	70.68	100	0.089	17.9	18.4		19152

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	2.13	2.19	100		1.773	2	19.4

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	FREE R-VALUE	3FDN	2.13	70.68	18123	965	99.99	0.20862	0.20592	0.26163	RANDOM	59.809

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]
0.12	0.06		0.12		-0.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.21
r_dihedral_angle_4_deg	18.811
r_dihedral_angle_3_deg	18.593
r_long_range_B_refined	10.525
r_long_range_B_other	10.523
r_scangle_other	8.678
r_dihedral_angle_1_deg	6.827
r_mcangle_it	6.655
r_mcangle_other	6.654
r_scbond_it	6.058

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.21
r_dihedral_angle_4_deg	18.811
r_dihedral_angle_3_deg	18.593
r_long_range_B_refined	10.525
r_long_range_B_other	10.523
r_scangle_other	8.678
r_dihedral_angle_1_deg	6.827
r_mcangle_it	6.655
r_mcangle_other	6.654
r_scbond_it	6.058
r_scbond_other	6.055
r_mcbond_it	4.939
r_mcbond_other	4.931
r_angle_refined_deg	1.981
r_angle_other_deg	1.044
r_chiral_restr	0.097
r_bond_refined_d	0.016
r_gen_planes_refined	0.008
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