Experiment: 4D7N

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		13% PEG 6000, 2 M KCL, PH 8.0

Crystal Properties
Matthews coefficient	Solvent content
2.23	44.9

Symmetry
Space Group	I 41 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH SX-165	MIRRORS	2004-12-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X13		EMBL/DESY, HAMBURG	X13

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	1.76	27.1	98.2	0.1	14.5	8.5		20998		-3

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	1.76	1.87	91.5		1.01	2.28	7.4

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 2TRT	1.76	63.62	19932	1059	98.15	0.19123	0.18943	0.22507	RANDOM	33.61

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]
0.75			0.75		-1.51

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.894
r_dihedral_angle_4_deg	17.937
r_dihedral_angle_3_deg	13.18
r_dihedral_angle_1_deg	5.364
r_scbond_it	2.881
r_mcangle_it	2.826
r_mcbond_it	1.944
r_mcbond_other	1.942
r_angle_refined_deg	1.844
r_angle_other_deg	0.885

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.894
r_dihedral_angle_4_deg	17.937
r_dihedral_angle_3_deg	13.18
r_dihedral_angle_1_deg	5.364
r_scbond_it	2.881
r_mcangle_it	2.826
r_mcbond_it	1.944
r_mcbond_other	1.942
r_angle_refined_deg	1.844
r_angle_other_deg	0.885
r_chiral_restr	0.205
r_bond_refined_d	0.019
r_gen_planes_refined	0.009
r_bond_other_d	0.001
r_gen_planes_other	0.001
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded