5OAD

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, SITTING DROP	8	293	reservoir condition: 0.1 M HEPES pH 8, 25% PEG 2k MME Protein buffer: 50 mM tris, 250 mM NaCl, pH 7.5, 5mM tropisetron

Crystal Properties
Matthews coefficient	Solvent content
2.86	57

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	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	2.1	33.36	98.3	0.125	0.994	5.4	4.2		62269			32.76

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	2.1	2.15	99.5		1.02	0.529	1.2	4.1

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	2.1	33.36	58927	3159	97.77	0.22787	0.22636	0.25512	RANDOM	41.29

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]
0.72			-2.9		2.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.878
r_dihedral_angle_4_deg	17.124
r_dihedral_angle_3_deg	14.264
r_long_range_B_refined	7.841
r_long_range_B_other	7.833
r_dihedral_angle_1_deg	6.601
r_scangle_other	5.539
r_mcangle_it	3.99
r_mcangle_other	3.99
r_scbond_it	3.488

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.878
r_dihedral_angle_4_deg	17.124
r_dihedral_angle_3_deg	14.264
r_long_range_B_refined	7.841
r_long_range_B_other	7.833
r_dihedral_angle_1_deg	6.601
r_scangle_other	5.539
r_mcangle_it	3.99
r_mcangle_other	3.99
r_scbond_it	3.488
r_scbond_other	3.488
r_mcbond_it	2.5
r_mcbond_other	2.499
r_angle_refined_deg	1.513
r_angle_other_deg	0.933
r_chiral_restr	0.087
r_bond_refined_d	0.011
r_bond_other_d	0.006
r_gen_planes_refined	0.006
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