Experiment: 2QGB

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2FBR	Human Transthyretin PDB 2FBR

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	The WT-TTR was concentrated to 4 mg/mL in 10 mM NaPi, 100 mM KCl, at pH 7.6 and co-crystallized at room temperature using the vapor-diffusion sitting drop method. Crystals were grown from 1.395 M sodium citrate, 3.5% v/v glycerol at pH 5.5. The crystals were frozen using a cryo-protectant solution of 1.395 M sodium citrate, pH 5.5, containing 10% v/v glycerol., VAPOR DIFFUSION, SITTING DROP, temperature 298.0K

Crystal Properties
Matthews coefficient	Solvent content
2.33	42.39

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray		CCD	MARMOSAIC 325 mm CCD	Flat mirror (vertical focusing); single crystal Si(111) bent monochromator (ho rizontal focusing)	2007-01-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.9791	SSRL	BL11-1

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	1.4	50	99.9	0.045	13.9	6.8		47065			16.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.4	1.43	100		0.459	4.5	4.2	6.7	3090

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	Human Transthyretin PDB 2FBR	1.4	50	44643	47021	2378	99.38	0.167	0.166	0.188	RANDOM	13.715

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]
-0.11			-0.21		0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.472
r_dihedral_angle_4_deg	17.038
r_dihedral_angle_3_deg	13.126
r_sphericity_free	10.327
r_dihedral_angle_1_deg	6.014
r_scangle_it	5.471
r_sphericity_bonded	4.818
r_scbond_it	4.331
r_mcangle_it	3.074
r_mcbond_it	2.613

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.472
r_dihedral_angle_4_deg	17.038
r_dihedral_angle_3_deg	13.126
r_sphericity_free	10.327
r_dihedral_angle_1_deg	6.014
r_scangle_it	5.471
r_sphericity_bonded	4.818
r_scbond_it	4.331
r_mcangle_it	3.074
r_mcbond_it	2.613
r_rigid_bond_restr	2.199
r_angle_refined_deg	1.826
r_angle_other_deg	0.972
r_mcbond_other	0.968
r_nbd_refined	0.213
r_nbd_other	0.206
r_nbtor_refined	0.182
r_symmetry_vdw_other	0.177
r_symmetry_vdw_refined	0.163
r_xyhbond_nbd_refined	0.123
r_chiral_restr	0.113
r_nbtor_other	0.091
r_symmetry_hbond_refined	0.063
r_bond_refined_d	0.019
r_gen_planes_refined	0.009
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1773
Nucleic Acid Atoms
Solvent Atoms	166
Heterogen Atoms