Experiment: 4PK0

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	19% PEG 3350, 0.2 M sodium potassium phosphate

Crystal Properties
Matthews coefficient	Solvent content
2.99	58.85

Symmetry
Space Group	I 2 2 2

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 315		2014-03-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-E	0.97923	APS	24-ID-E

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.3	50	99.8	0.146	11.4	5.9	11381	11381

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	2.3	2.34	100		1	2.1	5.9

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		THROUGHOUT	2.3	50	9592	489	89.03	0.1915	0.18918	0.23721	RANDOM	37.267

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]
0.85			-0.73		-0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.817
r_dihedral_angle_4_deg	16.021
r_dihedral_angle_3_deg	15.082
r_dihedral_angle_1_deg	6.007
r_long_range_B_refined	5.947
r_long_range_B_other	5.92
r_scangle_other	3.748
r_mcangle_it	2.978
r_mcangle_other	2.976
r_scbond_it	2.4

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.817
r_dihedral_angle_4_deg	16.021
r_dihedral_angle_3_deg	15.082
r_dihedral_angle_1_deg	6.007
r_long_range_B_refined	5.947
r_long_range_B_other	5.92
r_scangle_other	3.748
r_mcangle_it	2.978
r_mcangle_other	2.976
r_scbond_it	2.4
r_scbond_other	2.388
r_mcbond_other	1.847
r_mcbond_it	1.846
r_angle_refined_deg	1.474
r_angle_other_deg	0.75
r_chiral_restr	0.063
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
r_gen_planes_other	0.002
r_bond_other_d	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