Experiment: 7A5W

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	6.5	293	0.1 M MES, 0.1 M Imidazole, 30% EDO_8K, 0.09 M halogens (Sodium Fluoride, Sodium Bromide, Sodium Iodide)

Crystal Properties
Matthews coefficient	Solvent content
2.04	39.78

Symmetry
Space Group	P 21 21 21

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 X 16M		2019-06-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.00	SLS	X06SA

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	1.4	44.8	98	0.041	0.997	9.3	3		45377

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	1.4	1.42			0.524	0.707	1.8	2.8

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	1.4	44.84	43191	2145	97.44	0.13634	0.13453	0.17229	RANDOM

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]
-0.39			1.07		-0.68

RMS Deviations
Key	Refinement Restraint Deviation
r_rigid_bond_restr	5.287
r_scangle_other	3.031
r_long_range_B_refined	2.773
r_long_range_B_other	2.704
r_scbond_it	2.655
r_scbond_other	2.654
r_mcangle_other	1.786
r_mcangle_it	1.783
r_mcbond_it	1.387
r_mcbond_other	1.374

RMS Deviations
Key	Refinement Restraint Deviation
r_rigid_bond_restr	5.287
r_scangle_other	3.031
r_long_range_B_refined	2.773
r_long_range_B_other	2.704
r_scbond_it	2.655
r_scbond_other	2.654
r_mcangle_other	1.786
r_mcangle_it	1.783
r_mcbond_it	1.387
r_mcbond_other	1.374
r_bond_refined_d
r_bond_other_d
r_angle_refined_deg
r_angle_other_deg
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_chiral_restr
r_gen_planes_refined
r_gen_planes_other
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_sphericity_free
r_sphericity_bonded