1W1K

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		FROM 6% PEG4000, 100 MM ACETATE BUFFER PH 4.6

Crystal Properties
Matthews coefficient	Solvent content
2.3	40

Symmetry
Space Group	I 4

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH	MIRRORS	2002-11-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14		ESRF	BM14

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	2.55	30	98.9	0.101		2.2		33857

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 2VAO	2.55	40	33857	1778	98.9	0.21	0.207	0.272	RANDOM	46.57

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]
-1.88			-1.88		3.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.993
r_scangle_it	2.628
r_scbond_it	1.665
r_angle_refined_deg	1.523
r_mcangle_it	1.058
r_mcbond_it	0.561
r_nbd_refined	0.224
r_symmetry_vdw_refined	0.218
r_xyhbond_nbd_refined	0.161
r_chiral_restr	0.102

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.993
r_scangle_it	2.628
r_scbond_it	1.665
r_angle_refined_deg	1.523
r_mcangle_it	1.058
r_mcbond_it	0.561
r_nbd_refined	0.224
r_symmetry_vdw_refined	0.218
r_xyhbond_nbd_refined	0.161
r_chiral_restr	0.102
r_symmetry_hbond_refined	0.056
r_bond_refined_d	0.015
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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