Experiment: 3K4J

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2IGO	pdb entry 2IGO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.2	298	0.1M MES, 50MM MGCL2, 10% (W/V)% MONOMETHYLETHER PEG 2000, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.42

Symmetry
Space Group	P 42 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH	MIRRORS	2008-10-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I911-2	1.0379	MAX II	I911-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	30	99.8	0.187	17.3	14.5	43397	43397

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.1	99.9		0.859	5.2	14.5	5784

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 2IGO	2	29.2	41420	41420	1990	99.89	0.15842	0.15842	0.15643	0.19956	RANDOM	11.138

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]
-0.29			-0.29		0.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.606
r_dihedral_angle_4_deg	14.494
r_dihedral_angle_3_deg	13.618
r_dihedral_angle_1_deg	6.875
r_scangle_it	3.871
r_scbond_it	2.843
r_angle_refined_deg	1.861
r_mcangle_it	1.694
r_mcbond_it	1.393
r_angle_other_deg	1.011

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.606
r_dihedral_angle_4_deg	14.494
r_dihedral_angle_3_deg	13.618
r_dihedral_angle_1_deg	6.875
r_scangle_it	3.871
r_scbond_it	2.843
r_angle_refined_deg	1.861
r_mcangle_it	1.694
r_mcbond_it	1.393
r_angle_other_deg	1.011
r_mcbond_other	0.303
r_symmetry_vdw_refined	0.258
r_symmetry_vdw_other	0.231
r_nbd_refined	0.224
r_nbd_other	0.214
r_chiral_restr	0.196
r_nbtor_refined	0.182
r_symmetry_hbond_refined	0.16
r_xyhbond_nbd_refined	0.139
r_nbtor_other	0.093
r_bond_refined_d	0.022
r_gen_planes_refined	0.008
r_bond_other_d	0.002
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