Experiment: 2VAP

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		0.1M BIS-TRIS PROPANE, PH 7.0, 4M AMMONIUM ACETATE

Crystal Properties
Matthews coefficient	Solvent content
2.46	50

Symmetry
Space Group	P 31 2 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		2007-03-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1		ESRF	ID23-1

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	1.7	22.78	99.7	0.07	18.3	5.3		43646

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	1.7	1.79	99.7		0.3	5.7	5.4

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 1FSZ	1.7	61.08	41840	2185	99.5	0.181	0.179	0.209	RANDOM	28.57

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]
0.83	0.41		0.83		-1.24

RMS Deviations
Key	Refinement Restraint Deviation
r_scbond_it	85.399
r_scangle_it	64.605
r_dihedral_angle_2_deg	37.618
r_mcbond_it	21.339
r_mcangle_it	17.343
r_dihedral_angle_3_deg	10.995
r_dihedral_angle_4_deg	5.451
r_dihedral_angle_1_deg	4.477
r_angle_refined_deg	0.868
r_nbtor_refined	0.284

RMS Deviations
Key	Refinement Restraint Deviation
r_scbond_it	85.399
r_scangle_it	64.605
r_dihedral_angle_2_deg	37.618
r_mcbond_it	21.339
r_mcangle_it	17.343
r_dihedral_angle_3_deg	10.995
r_dihedral_angle_4_deg	5.451
r_dihedral_angle_1_deg	4.477
r_angle_refined_deg	0.868
r_nbtor_refined	0.284
r_nbd_refined	0.154
r_symmetry_vdw_refined	0.137
r_chiral_restr	0.053
r_xyhbond_nbd_refined	0.051
r_symmetry_hbond_refined	0.048
r_bond_refined_d	0.006
r_gen_planes_refined	0.002
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