4C7Y

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.6	277	VAPOR DIFFUSION, SITTING DROP, AT 277 K. CRYSTALLIZED USING 30% ISOPROPANOL, 0.2M MGCL2, 0.2M HEPES PH 7.6. ISOPROPANOL WAS REMOVED AND CRYSTALS WERE SOAKED WITH 30MM SODIUM DITHIONITE AND 7MM SODIUM SULFIDE FOR 24H.

Crystal Properties
Matthews coefficient	Solvent content
2.47	50

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	77	CCD	ADSC QUANTUM 4r		2007-09-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-3		ESRF	ID14-3

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	1.57	25.68	99.5	0.09	12.5	5.3		135137		2

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	1.57	1.65	99.9		0.35	3.8	4.9

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 1VLB	1.57	124.06	128341	6793	99.32	0.13557	0.1344	0.15792	RANDOM	15.539

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]
-0.19	-0.09		-0.19		0.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.749
r_dihedral_angle_4_deg	16.568
r_dihedral_angle_3_deg	12.551
r_dihedral_angle_1_deg	6.45
r_scbond_it	2.391
r_angle_refined_deg	1.627
r_mcangle_it	1.606
r_mcbond_it	1.15
r_mcbond_other	1.149
r_angle_other_deg	0.855

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.749
r_dihedral_angle_4_deg	16.568
r_dihedral_angle_3_deg	12.551
r_dihedral_angle_1_deg	6.45
r_scbond_it	2.391
r_angle_refined_deg	1.627
r_mcangle_it	1.606
r_mcbond_it	1.15
r_mcbond_other	1.149
r_angle_other_deg	0.855
r_chiral_restr	0.092
r_gen_planes_other	0.029
r_bond_other_d	0.019
r_bond_refined_d	0.011
r_gen_planes_refined	0.011
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_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded