3IW0

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3IVY	PDB entry 3IVY

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	Crystallization was refined to two different conditions, both consisting of MgCl2 with 0.1 M HEPES (either pH 7.0 or 7.5) and 20% PEG 6000 or 25% PEG 3350, respectively., VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.53

Symmetry
Space Group	C 2 2 21

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 315	Kirkpatrick Baez bimorph mirror pair for horizontal and vertical focusing	2008-08-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	1.0000	Diamond	I03

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	30	99.38	0.073	16.4		49511	49511

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	1.8	99.8		0.447	2.8

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 3IVY	1.7	29.37	49511	49511	2689	99.38	0.15595	0.15595	0.15413	0.18885	RANDOM	14.769

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]
0.26			0.89		-1.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.816
r_dihedral_angle_4_deg	15.673
r_dihedral_angle_3_deg	12.354
r_dihedral_angle_1_deg	5.627
r_scangle_it	2.961
r_scbond_it	2.109
r_angle_refined_deg	1.281
r_mcangle_it	1.258
r_angle_other_deg	0.951
r_mcbond_it	0.932

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.816
r_dihedral_angle_4_deg	15.673
r_dihedral_angle_3_deg	12.354
r_dihedral_angle_1_deg	5.627
r_scangle_it	2.961
r_scbond_it	2.109
r_angle_refined_deg	1.281
r_mcangle_it	1.258
r_angle_other_deg	0.951
r_mcbond_it	0.932
r_symmetry_hbond_refined	0.251
r_symmetry_vdw_refined	0.249
r_nbd_refined	0.233
r_symmetry_vdw_other	0.224
r_mcbond_other	0.208
r_nbd_other	0.199
r_xyhbond_nbd_refined	0.189
r_nbtor_refined	0.178
r_nbtor_other	0.083
r_chiral_restr	0.076
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded