Experiment: 3MY9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5	294	100mM Bis-Tris pH 5.5, 300mM magnesium formate dihydrate, vapor diffusion, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2.47	50.24

Symmetry
Space Group	I 4 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 315		2010-04-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A		NSLS	X29A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.2	30	99.9	0.097	0.097	14.2	19.5		20957			37.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.2	2.24	100		0.553	0.553	3	19.3

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	SAD	THROUGHOUT	2.2	20	20935	20893	1072	99.8	0.205	0.202	0.254	RANDOM	58.948

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]
-0.49			-0.49		0.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.841
r_dihedral_angle_4_deg	17.179
r_dihedral_angle_3_deg	14.666
r_dihedral_angle_1_deg	5.826
r_scangle_it	3.165
r_scbond_it	2.083
r_angle_refined_deg	1.381
r_mcangle_it	1.312
r_angle_other_deg	0.907
r_mcbond_it	0.715

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.841
r_dihedral_angle_4_deg	17.179
r_dihedral_angle_3_deg	14.666
r_dihedral_angle_1_deg	5.826
r_scangle_it	3.165
r_scbond_it	2.083
r_angle_refined_deg	1.381
r_mcangle_it	1.312
r_angle_other_deg	0.907
r_mcbond_it	0.715
r_mcbond_other	0.152
r_chiral_restr	0.077
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2640
Nucleic Acid Atoms
Solvent Atoms	54
Heterogen Atoms	8