Experiment: 5BT4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1 M succinic acid, 20% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.18

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	PIXEL	DECTRIS PILATUS 6M		2014-07-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9763	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.5	71.44	99.6	0.098	0.034	14.4	9.7	695346	71462

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	1.5	1.52	92.8		0.426	4.8	8.7

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.5	71.44	67816	3567	99.62	0.19235	0.1912	0.21425	RANDOM	17.298

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]
-0.17			0.29		-0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.043
r_dihedral_angle_4_deg	14.249
r_dihedral_angle_3_deg	11.888
r_dihedral_angle_1_deg	4.738
r_long_range_B_other	4.271
r_long_range_B_refined	4.27
r_scangle_other	2.11
r_angle_refined_deg	1.422
r_scbond_it	1.324
r_scbond_other	1.323

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.043
r_dihedral_angle_4_deg	14.249
r_dihedral_angle_3_deg	11.888
r_dihedral_angle_1_deg	4.738
r_long_range_B_other	4.271
r_long_range_B_refined	4.27
r_scangle_other	2.11
r_angle_refined_deg	1.422
r_scbond_it	1.324
r_scbond_other	1.323
r_mcangle_it	1.249
r_mcangle_other	1.248
r_angle_other_deg	0.939
r_mcbond_it	0.773
r_mcbond_other	0.772
r_chiral_restr	0.073
r_bond_refined_d	0.009
r_gen_planes_refined	0.007
r_bond_other_d	0.003
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded