Experiment: 5DR6

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
2.82	56.31

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)	R Sym 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	2.534	72.49	100	0.067	0.067	24.7	18.3		12138

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.534	2.542	100		1.23	1.23	2.3	19.9

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	2.534	54.63	11477	605	99.98	0.22093	0.21795	0.27794	RANDOM	87.418

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]
-0.15	-0.08		-0.15		0.49

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.984
r_dihedral_angle_4_deg	19.628
r_dihedral_angle_3_deg	19.088
r_long_range_B_refined	15.845
r_long_range_B_other	15.845
r_scangle_other	11.77
r_mcangle_other	10.029
r_mcangle_it	10.026
r_scbond_it	8.162
r_scbond_other	8.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.984
r_dihedral_angle_4_deg	19.628
r_dihedral_angle_3_deg	19.088
r_long_range_B_refined	15.845
r_long_range_B_other	15.845
r_scangle_other	11.77
r_mcangle_other	10.029
r_mcangle_it	10.026
r_scbond_it	8.162
r_scbond_other	8.16
r_mcbond_it	7.658
r_mcbond_other	7.613
r_dihedral_angle_1_deg	5.371
r_angle_refined_deg	1.901
r_angle_other_deg	1.088
r_chiral_restr	0.098
r_bond_refined_d	0.016
r_gen_planes_refined	0.008
r_bond_other_d	0.003
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