Experiment: 4Y49

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		291	17% Jeffamine ED-2001 pH 7.0, 0.1 M imidazole, pH 6.2

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.64

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	MARMOSAIC 300 mm CCD		2014-01-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.97856	APS	21-ID-G

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	3.95	49.63	97	0.111	8.6	6.4		36307

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	3.95	4.09	83.9		0.343	4.5	6.8

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		THROUGHOUT	3.95	49.63	34284	1799	96.46	0.35796	0.35478	0.42087	RANDOM	84.988

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]
-26.71			0.3		26.41

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.609
r_dihedral_angle_3_deg	22.791
r_dihedral_angle_4_deg	16.17
r_dihedral_angle_1_deg	8.579
r_angle_refined_deg	1.869
r_angle_other_deg	1.249
r_chiral_restr	0.087
r_bond_refined_d	0.02
r_rigid_bond_restr	0.012
r_bond_other_d	0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.609
r_dihedral_angle_3_deg	22.791
r_dihedral_angle_4_deg	16.17
r_dihedral_angle_1_deg	8.579
r_angle_refined_deg	1.869
r_angle_other_deg	1.249
r_chiral_restr	0.087
r_bond_refined_d	0.02
r_rigid_bond_restr	0.012
r_bond_other_d	0.01
r_gen_planes_refined	0.007
r_gen_planes_other	0.003
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded