Experiment: 5OAJ

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Reservoir condition: 20% PEG3350, 0.2 M Na citrate. Protein buffer: 50 mM tris, 250 mM NaCl, pH 7.5, 5 mM tropisetron

Crystal Properties
Matthews coefficient	Solvent content
2.52	51.16

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	150	PIXEL	DECTRIS PILATUS 6M-F		2015-03-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.91739	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	2.47	42.66	97.2	0.051	0.989	14.2	3.7		97730			34.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.47	2.51	97.3		0.27	0.854	4.3	3.8

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	2xys	2.47	42.66	92964	4738	97.03	0.17457	0.17284	0.20781	RANDOM	40.005

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]
-0.23		0.93	1.34		-1.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.473
r_dihedral_angle_4_deg	22.687
r_dihedral_angle_3_deg	14.646
r_long_range_B_other	9.782
r_long_range_B_refined	9.778
r_dihedral_angle_1_deg	9.113
r_scangle_other	8.203
r_mcangle_other	5.702
r_mcangle_it	5.701
r_scbond_it	5.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.473
r_dihedral_angle_4_deg	22.687
r_dihedral_angle_3_deg	14.646
r_long_range_B_other	9.782
r_long_range_B_refined	9.778
r_dihedral_angle_1_deg	9.113
r_scangle_other	8.203
r_mcangle_other	5.702
r_mcangle_it	5.701
r_scbond_it	5.65
r_scbond_other	5.648
r_mcbond_it	4.031
r_mcbond_other	4.028
r_angle_other_deg	3.752
r_angle_refined_deg	1.969
r_chiral_restr	0.109
r_gen_planes_other	0.028
r_bond_refined_d	0.018
r_gen_planes_refined	0.014
r_bond_other_d
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