Experiment: 2QGD

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 with inhibitors 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
2.36	42.91

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	0.912	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	1.5	50	99.9	0.062	11	14.5		38438			17.3

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	1.5	1.53	100		0.67	4.5	14.5	2511

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	Human Transthyretin PDB 2FBR	1.5	50	38380	1924	99.32	0.162	0.16	0.199	RANDOM	15.181

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]
0.28			-0.21		-0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.067
r_dihedral_angle_4_deg	17.412
r_dihedral_angle_3_deg	13.986
r_sphericity_free	9.974
r_dihedral_angle_1_deg	6.037
r_scangle_it	5.385
r_sphericity_bonded	4.782
r_scbond_it	4.419
r_mcangle_it	3.02
r_mcbond_it	2.521

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.067
r_dihedral_angle_4_deg	17.412
r_dihedral_angle_3_deg	13.986
r_sphericity_free	9.974
r_dihedral_angle_1_deg	6.037
r_scangle_it	5.385
r_sphericity_bonded	4.782
r_scbond_it	4.419
r_mcangle_it	3.02
r_mcbond_it	2.521
r_rigid_bond_restr	2.282
r_angle_refined_deg	1.757
r_angle_other_deg	0.932
r_mcbond_other	0.925
r_nbd_other	0.203
r_nbd_refined	0.199
r_nbtor_refined	0.18
r_symmetry_vdw_other	0.172
r_symmetry_vdw_refined	0.154
r_symmetry_hbond_refined	0.151
r_xyhbond_nbd_refined	0.145
r_chiral_restr	0.111
r_nbtor_other	0.088
r_bond_refined_d	0.019
r_gen_planes_refined	0.008
r_bond_other_d	0.003
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1773
Nucleic Acid Atoms
Solvent Atoms	142
Heterogen Atoms	36