4M89

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		296.15	1.8M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 296.15K

Crystal Properties
Matthews coefficient	Solvent content
2.59	52.46

Symmetry
Space Group	P 61 2 2

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 315r		2013-03-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX2	0.9537	Australian Synchrotron	MX2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.9	34.47	99.9			47383	47336

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	2	100

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	1.9	33.06	44895	44797	2383	99.78	0.16841	0.16747	0.18613	RANDOM	16.932

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.283
r_dihedral_angle_4_deg	16.56
r_dihedral_angle_3_deg	12.871
r_dihedral_angle_1_deg	5.683
r_long_range_B_refined	3.378
r_long_range_B_other	3.213
r_scangle_other	1.57
r_angle_refined_deg	1.498
r_mcangle_it	1.133
r_mcangle_other	1.133

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.283
r_dihedral_angle_4_deg	16.56
r_dihedral_angle_3_deg	12.871
r_dihedral_angle_1_deg	5.683
r_long_range_B_refined	3.378
r_long_range_B_other	3.213
r_scangle_other	1.57
r_angle_refined_deg	1.498
r_mcangle_it	1.133
r_mcangle_other	1.133
r_angle_other_deg	1.008
r_scbond_it	0.895
r_scbond_other	0.894
r_mcbond_it	0.641
r_mcbond_other	0.639
r_chiral_restr	0.07
r_bond_refined_d	0.007
r_bond_other_d	0.004
r_gen_planes_refined	0.004
r_gen_planes_other	0.002
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