5A0A

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1PPG	PDB ENTRY 1PPG

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				28%PEG4000,0.1MTRIS/HCL AT PH 8.2,0.7MLICL

Crystal Properties
Matthews coefficient	Solvent content
2.28	45.98

Symmetry
Space Group	P 63

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH MAR IP			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE

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	1.78	63.25	98.3	0.11	6.5	1		19759		1

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	1.78	1.87	89.5		0.88	0.9	1

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	PDB ENTRY 1PPG	1.78	63.25	18923	817	98.39	0.17146	0.17007	0.20427	RANDOM	30.91

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]
0.31	0.16		0.31		-0.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.402
r_scangle_it	3.862
r_scbond_it	2.376
r_angle_refined_deg	1.52
r_mcangle_it	1.504
r_mcbond_it	0.864
r_symmetry_hbond_refined	0.315
r_nbd_refined	0.211
r_symmetry_vdw_refined	0.194
r_xyhbond_nbd_refined	0.125

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.402
r_scangle_it	3.862
r_scbond_it	2.376
r_angle_refined_deg	1.52
r_mcangle_it	1.504
r_mcbond_it	0.864
r_symmetry_hbond_refined	0.315
r_nbd_refined	0.211
r_symmetry_vdw_refined	0.194
r_xyhbond_nbd_refined	0.125
r_chiral_restr	0.111
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded