2JDT

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.42	48.73

Symmetry
Space Group	P 21 21 21

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

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE

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	2.15	43.9	99	0.08	8.5	4		23262

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	2.15	2.23	100		0.36	2.6	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 1YDS	2.15	43.88	23262	1217	99.3	0.203	0.2	0.259	RANDOM	28.97

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]
0.53			1.06		-1.58

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.068
r_dihedral_angle_3_deg	15.96
r_dihedral_angle_4_deg	14.524
r_dihedral_angle_1_deg	5.908
r_angle_refined_deg	1.342
r_angle_other_deg	0.87
r_symmetry_vdw_other	0.223
r_nbd_refined	0.202
r_nbd_other	0.193
r_nbtor_refined	0.184

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.068
r_dihedral_angle_3_deg	15.96
r_dihedral_angle_4_deg	14.524
r_dihedral_angle_1_deg	5.908
r_angle_refined_deg	1.342
r_angle_other_deg	0.87
r_symmetry_vdw_other	0.223
r_nbd_refined	0.202
r_nbd_other	0.193
r_nbtor_refined	0.184
r_xyhbond_nbd_refined	0.118
r_scangle_it	0.096
r_nbtor_other	0.088
r_chiral_restr	0.083
r_mcangle_it	0.079
r_scbond_it	0.075
r_mcbond_it	0.061
r_symmetry_hbond_refined	0.051
r_symmetry_vdw_refined	0.049
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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