Experiment: 2XI7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2XI5	PDB ENTRY 2XI5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		15-20 MG/ML PROTEIN IN 20 MM HEPES PH 7.5 150 MM NACL 5MM MNCL2 AND 2.5 MM BETA-MERCAPTO-ETHANOL AND A RESERVOIR COMPOSITION OF 3.4 M NA-FORMATE 0.1 M TRIS-HCL PH 8

Crystal Properties
Matthews coefficient	Solvent content
4	69.2

Symmetry
Space Group	P 61 2 2

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 315r		2009-11-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	2.2	50	100	0.08	23.4	14.3		69332

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	2.2	2.28	100		0.59	5.1	14.6

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	PDB ENTRY 2XI5	2.2	47.29	66523	2787	100	0.19	0.188	0.221	RANDOM	26.06

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]
0.48	0.24		0.48		-0.72

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.52
r_dihedral_angle_3_deg	15.021
r_dihedral_angle_4_deg	14.741
r_dihedral_angle_1_deg	5.477
r_scangle_it	4.883
r_scbond_it	2.884
r_mcangle_it	1.886
r_angle_refined_deg	1.556
r_mcbond_it	0.958
r_angle_other_deg	0.932

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.52
r_dihedral_angle_3_deg	15.021
r_dihedral_angle_4_deg	14.741
r_dihedral_angle_1_deg	5.477
r_scangle_it	4.883
r_scbond_it	2.884
r_mcangle_it	1.886
r_angle_refined_deg	1.556
r_mcbond_it	0.958
r_angle_other_deg	0.932
r_mcbond_other	0.212
r_chiral_restr	0.095
r_bond_refined_d	0.018
r_gen_planes_refined	0.007
r_gen_planes_other	0.002
r_bond_other_d	0.001
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_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