Experiment: 3M77

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.8	298	28% PEG600, 50mM Hepe-Na pH 7.8, 1mM ZnSO4, vapor diffusion, hanging drop, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
3.44	64.2

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	2010-01-01	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	1.5	50	99.3	0.079	8.1	5		74619

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)
	1.5	1.53	87.3		0.962		3.4

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	1.5	25	74606	3763	99.8	0.141	0.14	0.166	RANDOM	19.642

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]
0.43	0.21		0.43		-0.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.159
r_dihedral_angle_4_deg	17.948
r_dihedral_angle_3_deg	12.901
r_sphericity_free	7.699
r_dihedral_angle_1_deg	4.585
r_scangle_it	4.455
r_scbond_it	2.973
r_sphericity_bonded	2.725
r_mcangle_it	1.946
r_angle_refined_deg	1.587

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.159
r_dihedral_angle_4_deg	17.948
r_dihedral_angle_3_deg	12.901
r_sphericity_free	7.699
r_dihedral_angle_1_deg	4.585
r_scangle_it	4.455
r_scbond_it	2.973
r_sphericity_bonded	2.725
r_mcangle_it	1.946
r_angle_refined_deg	1.587
r_rigid_bond_restr	1.442
r_angle_other_deg	1.297
r_mcbond_it	1.248
r_mcbond_other	0.543
r_chiral_restr	0.253
r_bond_refined_d	0.014
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	2443
Nucleic Acid Atoms
Solvent Atoms	213
Heterogen Atoms	80