Experiment: 2WGE

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				2-PROPANOL NACL HEPES PH 7.5

Crystal Properties
Matthews coefficient	Solvent content
3.04	59.51

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

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	1.79	50.06	99	0.06	19.1	6.7		48833			18.1

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	1.8	1.9	93.2		0.32	7.5	6.45

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	PDB ENTRY 2WGD	1.8	49.81	46350	2434	98.96	0.16902	0.16737	0.20129	RANDOM	17.381

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]
0.74	0.37		0.74		-1.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.959
r_dihedral_angle_4_deg	14.471
r_dihedral_angle_3_deg	12.535
r_dihedral_angle_1_deg	6.141
r_scangle_it	3.59
r_scbond_it	2.171
r_angle_refined_deg	1.421
r_mcangle_it	1.38
r_angle_other_deg	0.974
r_mcbond_it	0.78

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.959
r_dihedral_angle_4_deg	14.471
r_dihedral_angle_3_deg	12.535
r_dihedral_angle_1_deg	6.141
r_scangle_it	3.59
r_scbond_it	2.171
r_angle_refined_deg	1.421
r_mcangle_it	1.38
r_angle_other_deg	0.974
r_mcbond_it	0.78
r_symmetry_vdw_refined	0.471
r_symmetry_vdw_other	0.279
r_nbd_refined	0.216
r_mcbond_other	0.199
r_nbd_other	0.196
r_nbtor_refined	0.172
r_symmetry_hbond_refined	0.144
r_xyhbond_nbd_refined	0.137
r_metal_ion_refined	0.114
r_chiral_restr	0.088
r_nbtor_other	0.085
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded