Experiment: 4TVT

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.6	291	1.5M NaK Tartrate, 0.1M Bis Tris pH 6.6

Crystal Properties
Matthews coefficient	Solvent content
2.81	58

Symmetry
Space Group	P 41 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	PSI PILATUS 6M		2014-06-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X25	1.1	NSLS	X25

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	1.2	53.95	89.83	0.029	42.81	14.6	68461	68461

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	1.2	1.22	23.6		0.347	1	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	1THI	1.2	53.95	68461	3518	89.83	0.1455	0.14461	0.16275	RANDOM	17.345

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]
0.36			0.36		-0.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.249
r_dihedral_angle_4_deg	22.777
r_dihedral_angle_1_deg	12.149
r_dihedral_angle_3_deg	12.018
r_long_range_B_refined	10.048
r_long_range_B_other	9.005
r_scangle_other	5.745
r_scbond_other	3.842
r_scbond_it	3.836
r_angle_refined_deg	2.867

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.249
r_dihedral_angle_4_deg	22.777
r_dihedral_angle_1_deg	12.149
r_dihedral_angle_3_deg	12.018
r_long_range_B_refined	10.048
r_long_range_B_other	9.005
r_scangle_other	5.745
r_scbond_other	3.842
r_scbond_it	3.836
r_angle_refined_deg	2.867
r_mcangle_other	2.419
r_mcangle_it	2.394
r_mcbond_it	1.623
r_mcbond_other	1.578
r_angle_other_deg	1.072
r_chiral_restr	0.179
r_bond_refined_d	0.033
r_gen_planes_refined	0.013
r_bond_other_d	0.002
r_gen_planes_other	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