5A09

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	46.1

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	CCD	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6		MPG/DESY, HAMBURG	BW6

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	1.81	63.25	96.4	0.1	3.9					1.1

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	1.81	1.9	90.6		0.59	1.1

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	1.81	63.25	17436	947	96.5	0.18524	0.18235	0.23944	RANDOM	25.866

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]
0.41	0.2		0.41		-0.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.692
r_scangle_it	3.372
r_scbond_it	2.076
r_angle_refined_deg	1.482
r_mcangle_it	1.426
r_mcbond_it	0.793
r_symmetry_hbond_refined	0.339
r_nbd_refined	0.211
r_xyhbond_nbd_refined	0.146
r_symmetry_vdw_refined	0.145

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.692
r_scangle_it	3.372
r_scbond_it	2.076
r_angle_refined_deg	1.482
r_mcangle_it	1.426
r_mcbond_it	0.793
r_symmetry_hbond_refined	0.339
r_nbd_refined	0.211
r_xyhbond_nbd_refined	0.146
r_symmetry_vdw_refined	0.145
r_chiral_restr	0.096
r_bond_refined_d	0.014
r_gen_planes_refined	0.005
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