Experiment: 4LTQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4LTO	PDB ENTRY 4LTO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	200 mM magnesium chloride, 30% PEG400, 100 mM MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
5.52	77.7

Symmetry
Space Group	P 42

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		2010-06-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.11587	ALS	8.3.1

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	5.5	50	97.3	0.059	9.8	4	10095	9811			307

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	5.5	5.8	86.1		1.916	0.7	3.7	1236

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 4LTO	5.5	15	9289	8863	426	96.93	0.26759	0.26759	0.26649	0.29412	RANDOM	292.6

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]
-15.17			-15.17		30.33

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_refined	69.819
r_mcangle_it	55.545
r_scbond_it	49.423
r_dihedral_angle_2_deg	42.819
r_mcbond_it	37.583
r_dihedral_angle_3_deg	23.105
r_dihedral_angle_4_deg	15.717
r_dihedral_angle_1_deg	6.611
r_angle_refined_deg	1.216
r_chiral_restr	0.063

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_refined	69.819
r_mcangle_it	55.545
r_scbond_it	49.423
r_dihedral_angle_2_deg	42.819
r_mcbond_it	37.583
r_dihedral_angle_3_deg	23.105
r_dihedral_angle_4_deg	15.717
r_dihedral_angle_1_deg	6.611
r_angle_refined_deg	1.216
r_chiral_restr	0.063
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded