5HDP

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		287	0.1 M Ammonium Citrate dibasic, 0.1 M Sodium citrate pH 5.0, 20% 2-propanol, 15% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.34	47.35

Symmetry
Space Group	P 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	RAYONIX MX-225		2015-05-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U	0.9818	SSRF	BL17U

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	2.9	50	95.8	6.12	3.2		57747

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	2.9	3	96.6		0.487	2.54	3.2

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	5HDF	2.9	46.072	52120	2792	95.09	0.24637	0.24366	0.2976	RANDOM	51.566

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]
0.9	-1.33	1.35	0.45	-1.01	-0.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.988
r_dihedral_angle_4_deg	16.198
r_dihedral_angle_3_deg	13.994
r_long_range_B_refined	6.938
r_long_range_B_other	6.938
r_dihedral_angle_1_deg	6.471
r_scangle_other	4.37
r_mcangle_it	4.159
r_mcangle_other	4.159
r_scbond_it	2.648

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.988
r_dihedral_angle_4_deg	16.198
r_dihedral_angle_3_deg	13.994
r_long_range_B_refined	6.938
r_long_range_B_other	6.938
r_dihedral_angle_1_deg	6.471
r_scangle_other	4.37
r_mcangle_it	4.159
r_mcangle_other	4.159
r_scbond_it	2.648
r_scbond_other	2.647
r_mcbond_it	2.54
r_mcbond_other	2.54
r_angle_refined_deg	1.37
r_angle_other_deg	0.969
r_chiral_restr	0.07
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
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