5ID9

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4OT2

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	1.8 M Ammonium sulfate, 0.1 M acetate buffer pH 4.5, cocrystallization

Crystal Properties
Matthews coefficient	Solvent content
2.75	55.23

Symmetry
Space Group	P 61

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RAYONIX MX-225		2013-04-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.2	0.9184	BESSY	14.2

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	2.48	50	99.6	0.088	0.998	14.5	4.6		24973		-3	53.1

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	2.48	2.58	99.4		0.991	2.1	4.7

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	4OT2	2.48	50	23957	1012	99.6	0.17261	0.17031	0.22906	RANDOM	55.701

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]
0.6	0.3		0.6		-1.94

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.65
r_dihedral_angle_3_deg	18.395
r_dihedral_angle_4_deg	17.671
r_long_range_B_refined	8.1
r_long_range_B_other	8.096
r_dihedral_angle_1_deg	6.402
r_scangle_other	4.929
r_mcangle_it	3.719
r_mcangle_other	3.719
r_scbond_it	2.999

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.65
r_dihedral_angle_3_deg	18.395
r_dihedral_angle_4_deg	17.671
r_long_range_B_refined	8.1
r_long_range_B_other	8.096
r_dihedral_angle_1_deg	6.402
r_scangle_other	4.929
r_mcangle_it	3.719
r_mcangle_other	3.719
r_scbond_it	2.999
r_scbond_other	2.987
r_mcbond_other	2.318
r_mcbond_it	2.317
r_angle_refined_deg	1.847
r_angle_other_deg	1.038
r_chiral_restr	0.11
r_bond_refined_d	0.02
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.002
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