Experiment: 5D3S

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG3350, Bis-Tris

Crystal Properties
Matthews coefficient	Solvent content
1.88	34.61

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	IMAGE PLATE	MAR scanner 345 mm plate		2012-12-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.5418

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	1.75	25	99.6	0.093	12.6	3.8		11878

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	1.75	1.84	99.8		0.418	4.7		1690

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.75	25	10693	1151	99.37	0.17763	0.17575	0.19	0.19513	0.2	RANDOM	16.441

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]
-0.04			0.55		-0.51

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.487
r_dihedral_angle_4_deg	19.207
r_dihedral_angle_3_deg	13.684
r_dihedral_angle_1_deg	4.748
r_long_range_B_refined	3.333
r_long_range_B_other	3.063
r_angle_refined_deg	1.356
r_scangle_other	1.002
r_angle_other_deg	0.773
r_scbond_it	0.685

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.487
r_dihedral_angle_4_deg	19.207
r_dihedral_angle_3_deg	13.684
r_dihedral_angle_1_deg	4.748
r_long_range_B_refined	3.333
r_long_range_B_other	3.063
r_angle_refined_deg	1.356
r_scangle_other	1.002
r_angle_other_deg	0.773
r_scbond_it	0.685
r_scbond_other	0.684
r_mcangle_it	0.677
r_mcangle_other	0.677
r_mcbond_other	0.387
r_mcbond_it	0.386
r_chiral_restr	0.072
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
r_gen_planes_other	0.004
r_bond_other_d	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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded