Experiment: 6H2A

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2GDN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.1 M Tris-HCl, pH 7.0 1.7 M NH4H2PO4

Crystal Properties
Matthews coefficient	Solvent content
4.35	71.73

Symmetry
Space Group	P 43 21 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 EIGER R 4M		2016-11-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID30B	0.9677	ESRF	ID30B

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rpim I (All)	CC (Half)	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	2.54	49.73	99.9	0.034	0.999	18.9	13.6		714649

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.54	2.63	99.9		0.49	0.701	1.7	14.1

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	2GDN	2.54	49.73	49780	2628	99.62	0.22945	0.228	0.25634	RANDOM	63.052

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]
2.1			2.1		-4.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.543
r_dihedral_angle_4_deg	20.006
r_dihedral_angle_3_deg	15.979
r_long_range_B_refined	9.707
r_long_range_B_other	9.706
r_scangle_other	8.234
r_mcangle_it	6.966
r_mcangle_other	6.965
r_dihedral_angle_1_deg	6.616
r_scbond_it	6.003

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.543
r_dihedral_angle_4_deg	20.006
r_dihedral_angle_3_deg	15.979
r_long_range_B_refined	9.707
r_long_range_B_other	9.706
r_scangle_other	8.234
r_mcangle_it	6.966
r_mcangle_other	6.965
r_dihedral_angle_1_deg	6.616
r_scbond_it	6.003
r_scbond_other	6.002
r_mcbond_it	5.161
r_mcbond_other	5.145
r_angle_refined_deg	1.757
r_angle_other_deg	1.082
r_chiral_restr	0.101
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001
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