Experiment: 3HTG

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1LGU	PDB ENTRY 1LGU

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	2.2M sodium-potassium phosphate, 0.05M beta-mercaptoethanol, 0.05M 2-hydroxyethyldisulfide, pH 6.5, vapor diffusion, hanging drop, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.7	54.4

Symmetry
Space Group	P 32 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	296	CCD	ADSC QUANTUM 315r		2008-01-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.11589	ALS	8.3.1

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	1.25	30	95.3	0.065	15.46	6.29	53814	53814

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)
	1.25	1.33	76.7		0.257	4.8	4.93

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	REFMAC	THROUGHOUT	PDB ENTRY 1LGU	1.26	27.35	53812	52735	1077	100	0.16483	0.1645	0.18101	RANDOM	12.662

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]
0.22	0.11		0.22		-0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.026
r_dihedral_angle_3_deg	10.69
r_dihedral_angle_4_deg	10.309
r_dihedral_angle_1_deg	4.704
r_sphericity_free	3.095
r_sphericity_bonded	2.388
r_scangle_it	2.262
r_scbond_it	1.705
r_mcangle_it	1.204
r_angle_refined_deg	1.168

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.026
r_dihedral_angle_3_deg	10.69
r_dihedral_angle_4_deg	10.309
r_dihedral_angle_1_deg	4.704
r_sphericity_free	3.095
r_sphericity_bonded	2.388
r_scangle_it	2.262
r_scbond_it	1.705
r_mcangle_it	1.204
r_angle_refined_deg	1.168
r_rigid_bond_restr	0.917
r_mcbond_it	0.81
r_nbtor_refined	0.311
r_symmetry_vdw_refined	0.205
r_nbd_refined	0.191
r_xyhbond_nbd_refined	0.16
r_symmetry_hbond_refined	0.134
r_chiral_restr	0.08
r_bond_refined_d	0.007
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other