Experiment: 1W1M

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2VAO	PDB ENTRY 2VAO

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	3	30	97.9	0.127		2.1		20676

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	3	3.15	95.4		0.32	3	2

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	3	40	20676	1113	97.5	0.221	0.217	0.307	RANDOM	52.5

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]
-1.71			-1.71		3.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.423
r_scangle_it	2.57
r_angle_refined_deg	1.671
r_scbond_it	1.513
r_mcangle_it	1.07
r_mcbond_it	0.558
r_nbd_refined	0.257
r_symmetry_vdw_refined	0.219
r_symmetry_hbond_refined	0.183
r_xyhbond_nbd_refined	0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.423
r_scangle_it	2.57
r_angle_refined_deg	1.671
r_scbond_it	1.513
r_mcangle_it	1.07
r_mcbond_it	0.558
r_nbd_refined	0.257
r_symmetry_vdw_refined	0.219
r_symmetry_hbond_refined	0.183
r_xyhbond_nbd_refined	0.18
r_chiral_restr	0.104
r_bond_refined_d	0.014
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