Experiment: 2ITV

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1M14	PDB ENTRY 1M14

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		40% PEG400, 0.15M NACL, 0.1M HEPES 7.5, pH 7.50

Crystal Properties
Matthews coefficient	Solvent content
3.4	64

Symmetry
Space Group	I 2 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 CCD		2005-10-24	M	SINGLE WAVELENGTH

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

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	2.47	50	99.7	0.06	45.6	7.2		18736		-3

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	2.47	2.66	100		0.39	5.4	7.2

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	PDB ENTRY 1M14	2.47	24.88	17364	940	99.8	0.197	0.195	0.242	RANDOM	54.14

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.581
r_dihedral_angle_3_deg	18.004
r_dihedral_angle_4_deg	16.982
r_dihedral_angle_1_deg	6.31
r_scangle_it	4.184
r_scbond_it	2.527
r_mcangle_it	2.064
r_angle_refined_deg	1.7
r_mcbond_it	1.109
r_nbtor_refined	0.317

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.581
r_dihedral_angle_3_deg	18.004
r_dihedral_angle_4_deg	16.982
r_dihedral_angle_1_deg	6.31
r_scangle_it	4.184
r_scbond_it	2.527
r_mcangle_it	2.064
r_angle_refined_deg	1.7
r_mcbond_it	1.109
r_nbtor_refined	0.317
r_symmetry_vdw_refined	0.24
r_nbd_refined	0.231
r_xyhbond_nbd_refined	0.216
r_symmetry_hbond_refined	0.116
r_chiral_restr	0.109
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_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