2V27

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		1.6-1.8 M AMMONIUM SULFATE, 100 MM NACL, 20 MM NAHEPESPH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.5	49

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 CCD	MIRRORS		M	SINGLE WAVELENGTH

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

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	1.6	45	99.6	0.07	12.7	4.2		94151			12.65

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	1.5	1.58	87.5		0.46	2.7	4.1

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 1LTV	1.5	20	89373	4712	99.7	0.164	0.162	0.195	RANDOM	16.41

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]
0.71		0.34	-0.37		-0.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.126
r_dihedral_angle_4_deg	17.792
r_dihedral_angle_3_deg	12.74
r_dihedral_angle_1_deg	5.974
r_scangle_it	3.785
r_scbond_it	2.622
r_mcangle_it	1.77
r_angle_refined_deg	1.675
r_mcbond_it	1.151
r_nbtor_refined	0.309

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.126
r_dihedral_angle_4_deg	17.792
r_dihedral_angle_3_deg	12.74
r_dihedral_angle_1_deg	5.974
r_scangle_it	3.785
r_scbond_it	2.622
r_mcangle_it	1.77
r_angle_refined_deg	1.675
r_mcbond_it	1.151
r_nbtor_refined	0.309
r_nbd_refined	0.237
r_xyhbond_nbd_refined	0.182
r_symmetry_vdw_refined	0.173
r_symmetry_hbond_refined	0.147
r_chiral_restr	0.115
r_bond_refined_d	0.019
r_gen_planes_refined	0.009
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