4US9

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 CRYSTAL WAS SOAKED WITH 1MM 3-PHENYLPROPIONALDEHYDE FOR 1H.

Crystal Properties
Matthews coefficient	Solvent content
2.52	51.3

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 315r		2012-06-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SOLEIL BEAMLINE PROXIMA 1		SOLEIL	PROXIMA 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	1.4	124.51	99.9	0.05	26.1	11.1		192977		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	1.4	1.42	97.4		0.19	9.8	10.6

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 1VLB	1.4	124.51	183064	9694	99.8	0.09462	0.09343	0.11696	RANDOM	11.161

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]
0.02	0.01		0.02		-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.278
r_sphericity_free	34.658
r_dihedral_angle_4_deg	16.536
r_dihedral_angle_3_deg	11.496
r_sphericity_bonded	8.34
r_dihedral_angle_1_deg	6.808
r_rigid_bond_restr	2.192
r_angle_refined_deg	2.007
r_scbond_it	1.258
r_mcangle_it	1.173

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.278
r_sphericity_free	34.658
r_dihedral_angle_4_deg	16.536
r_dihedral_angle_3_deg	11.496
r_sphericity_bonded	8.34
r_dihedral_angle_1_deg	6.808
r_rigid_bond_restr	2.192
r_angle_refined_deg	2.007
r_scbond_it	1.258
r_mcangle_it	1.173
r_angle_other_deg	0.992
r_mcbond_it	0.853
r_mcbond_other	0.853
r_chiral_restr	0.094
r_gen_planes_other	0.02
r_bond_other_d	0.014
r_gen_planes_refined	0.013
r_bond_refined_d	0.012
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