Experiment: 5CVV

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	MOMT9 was grown via a hanging-drop vapor diffusion method in 22% (w/v) PEG 4000, 0.3 M Mg(NO3)2 (pH 7.2), and 1 mM DTT with 1 mM SAH and 1 mM coniferyl alcohol

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.62

Symmetry
Space Group	P 1 21 1

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		2013-03-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X25	1.1	NSLS	X25

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	1.73	73.96	100	11.3	5.84		70249

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	1.73	73.96	66671	3541	99.96	0.18284	0.18127	0.21249	RANDOM	28.449

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]
0.9		-0.69	-0.44		-0.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.207
r_dihedral_angle_3_deg	15.469
r_dihedral_angle_4_deg	12.97
r_long_range_B_refined	7.313
r_long_range_B_other	7.3
r_dihedral_angle_1_deg	6.619
r_scangle_other	5.931
r_mcangle_it	4.168
r_mcangle_other	4.168
r_scbond_it	4.087

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.207
r_dihedral_angle_3_deg	15.469
r_dihedral_angle_4_deg	12.97
r_long_range_B_refined	7.313
r_long_range_B_other	7.3
r_dihedral_angle_1_deg	6.619
r_scangle_other	5.931
r_mcangle_it	4.168
r_mcangle_other	4.168
r_scbond_it	4.087
r_scbond_other	4.087
r_mcbond_it	3.083
r_mcbond_other	3.083
r_angle_refined_deg	2.25
r_angle_other_deg	1.16
r_chiral_restr	0.146
r_bond_refined_d	0.024
r_gen_planes_refined	0.012
r_bond_other_d	0.003
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