Experiment: 5WY2

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Ammonium acetate, 0.1M Sodium acetate pH 4.6, 30% w/v Polyethylene glycol 4000

Crystal Properties
Matthews coefficient	Solvent content
2.43	49.47

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	Nonius Kappa CCD		2015-11-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U	0.9792	SSRF	BL17U

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	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	50.01	96.6	0.071	0.096	0.069	8.8	2		27655

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	1.93	95.8		0.859	0.859	0.366		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	3HPC	1.9	50.01	26308	1347	96.23	0.18912	0.18736	0.22274	RANDOM	51.342

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	-0.24	-0.22	-0.02	0.31	0.95

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.966
r_dihedral_angle_4_deg	19.642
r_dihedral_angle_3_deg	16.09
r_dihedral_angle_1_deg	5.801
r_long_range_B_refined	5.24
r_long_range_B_other	5.238
r_mcangle_it	2.864
r_mcangle_other	2.863
r_scangle_other	2.487
r_mcbond_it	1.664

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.966
r_dihedral_angle_4_deg	19.642
r_dihedral_angle_3_deg	16.09
r_dihedral_angle_1_deg	5.801
r_long_range_B_refined	5.24
r_long_range_B_other	5.238
r_mcangle_it	2.864
r_mcangle_other	2.863
r_scangle_other	2.487
r_mcbond_it	1.664
r_mcbond_other	1.664
r_angle_refined_deg	1.587
r_scbond_it	1.488
r_scbond_other	1.487
r_angle_other_deg	0.95
r_chiral_restr	0.087
r_bond_refined_d	0.014
r_gen_planes_refined	0.008
r_bond_other_d	0.002
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2654
Nucleic Acid Atoms
Solvent Atoms	245
Heterogen Atoms