Experiment: 2I61

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2SN3	PDB ENTRY 2SN3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292	protein concentration 8mg/ml, precepitant 1.5 M LiSO4, buffer 0.1 M NA, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
2.02	38.98

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 4	mirrors	2002-12-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4	1.0052	ESRF	ID14-4

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.2	50	94.7	0.038	0.038	43.63	3.1	16312	16312		-3	6.81

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.2	1.22	90.5		0.046	0.046	22.77	2.1	773

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2SN3	1.2	27.54	-3	16312	16246	830	94.68	0.097	0.097	0.096	0.1	0.12	0.12	RANDOM	8.216

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]
-0.35		-0.1	0.56		-0.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.911
r_sphericity_free	13.164
r_dihedral_angle_3_deg	12.916
r_scangle_it	6.555
r_scbond_it	5.642
r_dihedral_angle_1_deg	5.479
r_sphericity_bonded	5.06
r_mcangle_it	3.741
r_mcbond_it	3.387
r_rigid_bond_restr	2.611

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.911
r_sphericity_free	13.164
r_dihedral_angle_3_deg	12.916
r_scangle_it	6.555
r_scbond_it	5.642
r_dihedral_angle_1_deg	5.479
r_sphericity_bonded	5.06
r_mcangle_it	3.741
r_mcbond_it	3.387
r_rigid_bond_restr	2.611
r_dihedral_angle_4_deg	2.314
r_angle_refined_deg	1.659
r_mcbond_other	1.526
r_angle_other_deg	0.927
r_symmetry_vdw_other	0.291
r_nbd_refined	0.262
r_symmetry_hbond_refined	0.248
r_xyhbond_nbd_refined	0.229
r_symmetry_vdw_refined	0.228
r_nbd_other	0.194
r_nbtor_refined	0.191
r_chiral_restr	0.121
r_symmetry_metal_ion_refined	0.11
r_metal_ion_refined	0.095
r_nbtor_other	0.086
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	501
Nucleic Acid Atoms
Solvent Atoms	90
Heterogen Atoms	27