Experiment: 2W5N

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		FIRST MODEL FROM SELENOMET DATA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		10% PEG8K 100MM TRIS PH 8.5 100MM MGCL2

Crystal Properties
Matthews coefficient	Solvent content
2.46	50.08

Symmetry
Space Group	P 21 21 21

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 CCD		2008-03-07	M	SINGLE WAVELENGTH
2	1	x-ray		CCD	ADSC CCD			M	SINGLE WAVELENGTH

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	1.85	46.27	99.2	0.08	12.3	3.5		35097		2

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	1.85	1.95	96.3		0.39	2.9	3.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	FIRST MODEL FROM SELENOMET DATA	1.85	46.27	33286	1756	99	0.17	0.168	0.212	RANDOM	10.22

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]
-0.2			-0.36		0.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.673
r_dihedral_angle_4_deg	15.527
r_dihedral_angle_3_deg	13.809
r_dihedral_angle_1_deg	7.533
r_scangle_it	2.893
r_angle_other_deg	2.195
r_scbond_it	1.95
r_angle_refined_deg	1.502
r_mcangle_it	1.225
r_mcbond_it	0.776

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.673
r_dihedral_angle_4_deg	15.527
r_dihedral_angle_3_deg	13.809
r_dihedral_angle_1_deg	7.533
r_scangle_it	2.893
r_angle_other_deg	2.195
r_scbond_it	1.95
r_angle_refined_deg	1.502
r_mcangle_it	1.225
r_mcbond_it	0.776
r_chiral_restr	0.089
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
r_bond_other_d	0.003
r_gen_planes_other	0.003
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded