Experiment: 3M7C

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.2	298	28% PEG600, 50mM Lactate pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
3.41	63.97

Symmetry
Space Group	H 3

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 4	MIRRORS	2009-06-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X4A		NSLS	X4A

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	1.7	25	99.1	0.066	9.2	3.5		51199			19.7

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)
	1.7	1.73	99.8		0.72		3.1

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	FOURIER SYNTHESIS	THROUGHOUT	1.7	25	50837	2585	99.1	0.14	0.138	0.176	RANDOM	23.565

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]
0.37	0.19		0.37		-0.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.641
r_dihedral_angle_4_deg	22.662
r_dihedral_angle_3_deg	12.516
r_sphericity_free	8.681
r_scangle_it	4.866
r_dihedral_angle_1_deg	4.556
r_scbond_it	3.34
r_sphericity_bonded	2.988
r_mcangle_it	2.143
r_angle_other_deg	2.131

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.641
r_dihedral_angle_4_deg	22.662
r_dihedral_angle_3_deg	12.516
r_sphericity_free	8.681
r_scangle_it	4.866
r_dihedral_angle_1_deg	4.556
r_scbond_it	3.34
r_sphericity_bonded	2.988
r_mcangle_it	2.143
r_angle_other_deg	2.131
r_angle_refined_deg	1.715
r_rigid_bond_restr	1.675
r_mcbond_it	1.426
r_mcbond_other	0.629
r_chiral_restr	0.286
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
r_gen_planes_other	0.001
r_bond_other_d
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2413
Nucleic Acid Atoms
Solvent Atoms	196
Heterogen Atoms	80