Experiment: 5ANU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.5		PH 4.5

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.68

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M	MIRRORS	2014-11-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SOLEIL BEAMLINE PROXIMA 1		SOLEIL	PROXIMA 1

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	1.8	44.7	93.6	0.08	10.3	4.1		13086		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	1.8	1.91	92.4		0.41	2.2	3.4

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	NONE	1.8	44.73	12428	655	93.56	0.20933	0.20668	0.25745	RANDOM	27.525

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]
-0.46			0.38		0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.627
r_dihedral_angle_3_deg	14.126
r_dihedral_angle_4_deg	7.287
r_dihedral_angle_1_deg	6.691
r_long_range_B_refined	5.864
r_long_range_B_other	5.767
r_scangle_other	4.13
r_scbond_it	2.661
r_scbond_other	2.66
r_mcangle_other	2.58

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.627
r_dihedral_angle_3_deg	14.126
r_dihedral_angle_4_deg	7.287
r_dihedral_angle_1_deg	6.691
r_long_range_B_refined	5.864
r_long_range_B_other	5.767
r_scangle_other	4.13
r_scbond_it	2.661
r_scbond_other	2.66
r_mcangle_other	2.58
r_mcangle_it	2.578
r_mcbond_it	1.764
r_mcbond_other	1.743
r_angle_refined_deg	1.554
r_angle_other_deg	0.769
r_chiral_restr	0.095
r_bond_refined_d	0.012
r_gen_planes_refined	0.009
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded