Experiment: 6H2I

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 sodium acetate buffer, pH 5.0 25% w/v PEG1500

Crystal Properties
Matthews coefficient	Solvent content
2.07	40.61

Symmetry
Space Group	P 1

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 PILATUS3 6M		2016-04-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.9762	ESRF	ID29

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	2.72	40.32	84.3	0.054	0.994	9.5	1.7		10698

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	2.72	2.82	47		0.13	0.949	4.7	1.7

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	2.72	40.32	10129	560	84.25	0.20588	0.20258	0.26455	RANDOM	24.702

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]
-3.61	0.57	0.27	3.57	0.96	-0.41

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.285
r_dihedral_angle_4_deg	20.327
r_dihedral_angle_3_deg	15.148
r_dihedral_angle_1_deg	6.72
r_long_range_B_refined	3.643
r_long_range_B_other	3.642
r_mcangle_it	2.104
r_mcangle_other	2.104
r_scangle_other	1.921
r_angle_refined_deg	1.512

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.285
r_dihedral_angle_4_deg	20.327
r_dihedral_angle_3_deg	15.148
r_dihedral_angle_1_deg	6.72
r_long_range_B_refined	3.643
r_long_range_B_other	3.642
r_mcangle_it	2.104
r_mcangle_other	2.104
r_scangle_other	1.921
r_angle_refined_deg	1.512
r_mcbond_it	1.257
r_mcbond_other	1.252
r_scbond_it	1.2
r_scbond_other	1.199
r_angle_other_deg	0.986
r_chiral_restr	0.074
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
r_gen_planes_other	0.003
r_bond_other_d	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