5HY2

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5HY0

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	281	Protein was at 2.7 mg/mL with added atrazine; reservoir was 22% PEG 3350, 86 mM sodium acetate; drops were 150 nL protein plus 140 nL reservoir plus 10 nL microseeds.

Crystal Properties
Matthews coefficient	Solvent content
2.68	54.09

Symmetry
Space Group	I 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r		2015-02-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX2	0.97070	Australian Synchrotron	MX2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.6	46.6	99.9	14	7.5		27567

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.6	2.72	99.1		2.1	7.4

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	5HY0	2.6	41.5	26209	1354	99.85	0.20403	0.20217	0.24123	RANDOM	54.402

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]
-0.94		-1.97	4.35		-3.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.997
r_dihedral_angle_4_deg	20.962
r_dihedral_angle_3_deg	15.888
r_long_range_B_other	11.565
r_long_range_B_refined	11.564
r_scangle_other	7.241
r_mcangle_it	7.203
r_mcangle_other	7.203
r_dihedral_angle_1_deg	5.841
r_scbond_it	4.644

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.997
r_dihedral_angle_4_deg	20.962
r_dihedral_angle_3_deg	15.888
r_long_range_B_other	11.565
r_long_range_B_refined	11.564
r_scangle_other	7.241
r_mcangle_it	7.203
r_mcangle_other	7.203
r_dihedral_angle_1_deg	5.841
r_scbond_it	4.644
r_scbond_other	4.643
r_mcbond_it	4.59
r_mcbond_other	4.587
r_angle_other_deg	1.474
r_angle_refined_deg	1.259
r_chiral_restr	0.067
r_bond_refined_d	0.01
r_bond_other_d	0.01
r_gen_planes_refined	0.007
r_gen_planes_other	0.006
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