Experiment: 4A0D

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				25% PEG 3350, 36.4MM PCTP 4, 63.6MM PCTP 10, 0.2M MG(SO4)2

Crystal Properties
Matthews coefficient	Solvent content
2.49	50.54

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 4		2009-07-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	1.75	46.89	97.7	0.06	9	3.4		57354		1.5	25.46

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	1.75	1.84	97		0.43	2	3.4

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	1.75	46.89	54406	2906	96.96	0.16624	0.16463	0.1962	RANDOM	33.652

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]
-1.92			1.67		0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.147
r_dihedral_angle_4_deg	16.583
r_dihedral_angle_3_deg	13.887
r_dihedral_angle_1_deg	5.834
r_scangle_it	3.886
r_scbond_it	2.394
r_angle_other_deg	2.194
r_mcangle_it	1.544
r_angle_refined_deg	1.453
r_mcbond_it	0.842

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.147
r_dihedral_angle_4_deg	16.583
r_dihedral_angle_3_deg	13.887
r_dihedral_angle_1_deg	5.834
r_scangle_it	3.886
r_scbond_it	2.394
r_angle_other_deg	2.194
r_mcangle_it	1.544
r_angle_refined_deg	1.453
r_mcbond_it	0.842
r_mcbond_other	0.229
r_chiral_restr	0.093
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_bond_other_d	0.001
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_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