Experiment: 3LPO

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	298	0.5M NaCl, 0.1M Bis-Tris propane, 18% PEG 4000, pH 7.0, vapor diffusion, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.75	55.32

Symmetry
Space Group	P 21 21 21

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 270		2008-11-25		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CHESS BEAMLINE F1	0.9175	CHESS	F1

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	3.2	50	99.7	0.181	6.8	4.2		76095

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)
	3.2	3.31	100		0.576		4.1

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	MOLECULAR REPLACEMENT	THROUGHOUT	3.2	45.83	72039	3802	99.68	0.2266	0.22531	0.251	RANDOM	48.195

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]
0.06			-0.05		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.477
r_dihedral_angle_3_deg	18.433
r_dihedral_angle_4_deg	16.106
r_dihedral_angle_1_deg	6.106
r_scangle_it	1.451
r_angle_refined_deg	1.301
r_scbond_it	0.84
r_mcangle_it	0.741
r_mcbond_it	0.413
r_nbtor_refined	0.316

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.477
r_dihedral_angle_3_deg	18.433
r_dihedral_angle_4_deg	16.106
r_dihedral_angle_1_deg	6.106
r_scangle_it	1.451
r_angle_refined_deg	1.301
r_scbond_it	0.84
r_mcangle_it	0.741
r_mcbond_it	0.413
r_nbtor_refined	0.316
r_nbd_refined	0.207
r_symmetry_vdw_refined	0.201
r_xyhbond_nbd_refined	0.136
r_symmetry_hbond_refined	0.101
r_chiral_restr	0.089
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded