3GBN

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.3	295	10.5% PEG 3K, 100mM NaAco 5.2, 50mM NaCl, Cryoprotectant: 25% glycerol, pH 5.3, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
3.31	62.88

Symmetry
Space Group	I 21 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	75	CCD	MARMOSAIC 300 mm CCD		2008-10-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	1.03333	APS	23-ID-B

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	2.2	50	100	0.11	30.9	20.7		71438		2

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	2.257	100		0.79	2.32	5.3

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 entries 1ADQ, 1RUZ	2.2	39.72	62751	3391	95.08	0.20674	0.20487	0.24142	RANDOM	28.767

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.241
r_dihedral_angle_4_deg	16.354
r_dihedral_angle_3_deg	14.875
r_scangle_it	7.549
r_dihedral_angle_1_deg	7.035
r_scbond_it	5.814
r_mcangle_it	3.295
r_mcbond_it	2.012
r_angle_refined_deg	1.685
r_angle_other_deg	0.967

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.241
r_dihedral_angle_4_deg	16.354
r_dihedral_angle_3_deg	14.875
r_scangle_it	7.549
r_dihedral_angle_1_deg	7.035
r_scbond_it	5.814
r_mcangle_it	3.295
r_mcbond_it	2.012
r_angle_refined_deg	1.685
r_angle_other_deg	0.967
r_mcbond_other	0.58
r_chiral_restr	0.101
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded