3CFN

Crystal structure of human transthyretin in complex with 1-anilino-8-naphthalene sulfonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU ULTRAX 18
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-06-01
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	43.296, 86.497, 63.463
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.250 - 1.870
R-factor	0.203
Rwork	0.200
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cfm
RMSD bond length	0.007
RMSD bond angle	1.080
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.168	26.250	1.960
High resolution limit [Å]	1.870	5.880	1.870
Rmerge	0.043	0.028	0.184
Total number of observations		4722	16345
Number of reflections	19329
<I/σ(I)>	13	16.4	4.1
Completeness [%]	93.5	98.2	79.8
Redundancy	7.2	6.4	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	mother liquor: 100 mM Tris, pH 7.5, 100 mM KCl, 20 % v/v PEG 400; drop consisting of 1 uL mother liquor and 1 uL wtTTR 10 mg/mL; crystals appeared in about 5 days; complex obtained by soaking in mother liquor supplemented with saturating amount of ligand., VAPOR DIFFUSION, HANGING DROP, temperature 291K