Experiment: 5H3H

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M ammonium acetate, 0.1M HEPES:NaOH pH 7.5, 27%(w/v) PEG3350

Crystal Properties
Matthews coefficient	Solvent content
1.91	35.6

Symmetry
Space Group	P 3

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 270		2016-04-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 7A (6B, 6C1)	0.97933	PAL/PLS	7A (6B, 6C1)

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	1.9	50	99.3	43	4.9		35239

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	1.9	47.59	33467	1768	99.32	0.1842	0.18134	0.23535	RANDOM	27.447

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]
					0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.479
r_dihedral_angle_3_deg	18.649
r_dihedral_angle_4_deg	13.402
r_dihedral_angle_1_deg	6.706
r_long_range_B_refined	6.488
r_long_range_B_other	6.448
r_scangle_other	5.088
r_scbond_it	3.334
r_scbond_other	3.334
r_mcangle_it	3.185

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.479
r_dihedral_angle_3_deg	18.649
r_dihedral_angle_4_deg	13.402
r_dihedral_angle_1_deg	6.706
r_long_range_B_refined	6.488
r_long_range_B_other	6.448
r_scangle_other	5.088
r_scbond_it	3.334
r_scbond_other	3.334
r_mcangle_it	3.185
r_mcangle_other	3.185
r_mcbond_it	2.354
r_mcbond_other	2.336
r_angle_refined_deg	1.971
r_angle_other_deg	1.159
r_chiral_restr	0.143
r_bond_refined_d	0.018
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