Experiment: 2IJL

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.2M LiSO4, 0.1M Bis-Tris ph 5.5, 25% PEG3350 , VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.13

Symmetry
Space Group	P 1 21 1

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		2005-11-02	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97945, 0.97929	APS	19-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.3	39.77	93.96	0.093	12.3	3.1	10719	10719		-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	MAD	THROUGHOUT	2.3	39.77	10719	10719	534	93.96	0.17665	0.17374	0.23623	RANDOM	43.975

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]
2.23		1.9	-2.11		0.97

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.397
r_dihedral_angle_4_deg	18.392
r_dihedral_angle_3_deg	17.872
r_dihedral_angle_1_deg	6.031
r_scangle_it	4.469
r_scbond_it	3.118
r_mcbond_it	1.73
r_mcangle_it	1.677
r_angle_refined_deg	1.48
r_symmetry_hbond_refined	0.365

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.397
r_dihedral_angle_4_deg	18.392
r_dihedral_angle_3_deg	17.872
r_dihedral_angle_1_deg	6.031
r_scangle_it	4.469
r_scbond_it	3.118
r_mcbond_it	1.73
r_mcangle_it	1.677
r_angle_refined_deg	1.48
r_symmetry_hbond_refined	0.365
r_nbtor_refined	0.305
r_nbd_refined	0.21
r_symmetry_vdw_refined	0.179
r_xyhbond_nbd_refined	0.175
r_chiral_restr	0.107
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1746
Nucleic Acid Atoms
Solvent Atoms	106
Heterogen Atoms	64