Experiment: 3DVA

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1W85	PDB entry 1w85

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291.15	The mutant crystals are obtained from sitting-drop vapour diffusion using following condition: 10-15% PEG 4K, 0.2 M imidazole malate pH 5 in the presence of 5 mM 3-deazaThDP, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 291.15K

Crystal Properties
Matthews coefficient	Solvent content
1.83	32.78

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 QUANTUM 4			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2	0.933	ESRF	ID14-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.35	77	98.9	0.08	0.091	13.9	4.2		117919	3.1	3.1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.35	2.46	91.9		0.227	0.265	5.9	3.4

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1w85	2.35	72.17	111973	111973	5906	98.9	0.19248	0.1896	0.24718	RANDOM	28.681

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]
2.25		0.25	-0.93		-1.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.564
r_dihedral_angle_1_deg	23.503
r_dihedral_angle_4_deg	11.301
r_dihedral_angle_3_deg	10.493
r_mcangle_it	1.953
r_mcbond_it	1.686
r_angle_refined_deg	1.14
r_scangle_it	0.569
r_symmetry_hbond_refined	0.448
r_symmetry_vdw_refined	0.408

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.564
r_dihedral_angle_1_deg	23.503
r_dihedral_angle_4_deg	11.301
r_dihedral_angle_3_deg	10.493
r_mcangle_it	1.953
r_mcbond_it	1.686
r_angle_refined_deg	1.14
r_scangle_it	0.569
r_symmetry_hbond_refined	0.448
r_symmetry_vdw_refined	0.408
r_scbond_it	0.341
r_nbtor_refined	0.326
r_nbd_refined	0.222
r_xyhbond_nbd_refined	0.22
r_symmetry_metal_ion_refined	0.211
r_chiral_restr	0.17
r_metal_ion_refined	0.138
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
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_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded