Experiment: 4D81

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.8		40% (W/V) POLYETHYLENE GLYCOL 200 (PEG200) 100 MM TRIS-HCL BUFFER (PH 8.8)

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.78

Symmetry
Space Group	P 65

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		2013-11-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14		ESRF	BM14

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	2.4	56.5	99.7	0.06	16.7	4.1		12935		2

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	2.4	2.49	99.7		0.63	2.3	4.2

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	2.4	56.52	10038	565	99.63	0.20971	0.20665	0.26283	RANDOM	55.263

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]
0.66	0.33		0.66		-2.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.621
r_dihedral_angle_3_deg	16.628
r_dihedral_angle_4_deg	10.494
r_long_range_B_refined	9.434
r_long_range_B_other	9.434
r_scangle_other	7.2
r_dihedral_angle_1_deg	5.806
r_mcangle_it	5.63
r_mcangle_other	5.63
r_scbond_it	4.646

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.621
r_dihedral_angle_3_deg	16.628
r_dihedral_angle_4_deg	10.494
r_long_range_B_refined	9.434
r_long_range_B_other	9.434
r_scangle_other	7.2
r_dihedral_angle_1_deg	5.806
r_mcangle_it	5.63
r_mcangle_other	5.63
r_scbond_it	4.646
r_scbond_other	4.644
r_mcbond_it	3.867
r_mcbond_other	3.857
r_angle_refined_deg	1.572
r_angle_other_deg	0.83
r_chiral_restr	0.085
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
r_bond_other_d	0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded