Experiment: 3M7L

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		9.3	298	33% PEG400, 50mM Glycine pH9.3, 200mM Li2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
3.42	63.99

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	99.5	0.087	10.1	7.6		75118			15.9

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	92.4		0.712		6.9

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	74981	3779	99.6	0.131	0.129	0.154	RANDOM	21.31

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]
0.46	0.23		0.46		-0.68

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.586
r_dihedral_angle_4_deg	20.521
r_dihedral_angle_3_deg	12.77
r_sphericity_free	6.365
r_dihedral_angle_1_deg	4.604
r_scangle_it	4.312
r_scbond_it	2.989
r_sphericity_bonded	2.461
r_mcangle_it	1.924
r_angle_refined_deg	1.467

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.586
r_dihedral_angle_4_deg	20.521
r_dihedral_angle_3_deg	12.77
r_sphericity_free	6.365
r_dihedral_angle_1_deg	4.604
r_scangle_it	4.312
r_scbond_it	2.989
r_sphericity_bonded	2.461
r_mcangle_it	1.924
r_angle_refined_deg	1.467
r_rigid_bond_restr	1.39
r_mcbond_it	1.198
r_angle_other_deg	1.032
r_mcbond_other	0.506
r_chiral_restr	0.162
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
r_bond_other_d
r_gen_planes_other
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	2452
Nucleic Acid Atoms
Solvent Atoms	229
Heterogen Atoms	100