Experiment: 3BG7

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	12-14(w/v)% monomethylether PEG 2000, 0.1M Mes, 50mM MgCl2, 25% glycerol, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.55	51.67

Symmetry
Space Group	P 1 21 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	MAR CCD 165 mm	MIRRORS	2006-09-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I911-2	1.042	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	2.1	40	99	0.066	17.2	4.4	321136	321136

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	2.1	2.2	94		0.262	6.2	3.3	39548

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	FOURIER SYNTHESIS	THROUGHOUT	PDB ENTRY 2IGO	2.1	29.72	317871	317871	3262	99.07	0.15645	0.15645	0.15597	0.20395	RANDOM	31.659

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]
-0.4			0.47		-0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.718
r_dihedral_angle_4_deg	14.923
r_dihedral_angle_3_deg	14.768
r_dihedral_angle_1_deg	7.09
r_scangle_it	4.507
r_scbond_it	3.013
r_mcangle_it	1.965
r_angle_refined_deg	1.863
r_mcbond_it	1.267
r_angle_other_deg	1.006

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.718
r_dihedral_angle_4_deg	14.923
r_dihedral_angle_3_deg	14.768
r_dihedral_angle_1_deg	7.09
r_scangle_it	4.507
r_scbond_it	3.013
r_mcangle_it	1.965
r_angle_refined_deg	1.863
r_mcbond_it	1.267
r_angle_other_deg	1.006
r_mcbond_other	0.313
r_xyhbond_nbd_other	0.263
r_nbd_refined	0.221
r_nbd_other	0.21
r_symmetry_vdw_other	0.19
r_nbtor_refined	0.186
r_xyhbond_nbd_refined	0.158
r_symmetry_vdw_refined	0.146
r_symmetry_hbond_refined	0.146
r_chiral_restr	0.14
r_nbtor_other	0.094
r_bond_refined_d	0.022
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.001