3CFQ

Crystal structure of human wild-type transthyretin in complex with diclofenac

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU ULTRAX 18
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-06-03
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	43.070, 85.490, 63.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.670 - 2.090
R-factor	0.211
Rwork	0.209
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cfm
RMSD bond length	0.006
RMSD bond angle	1.116
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]	85.490	42.760	2.200
High resolution limit [Å]	2.090	6.610	2.090
Rmerge	0.074	0.021	0.331
Total number of observations		1844	8014
Number of reflections	13634
<I/σ(I)>	9.2	20.4	2.3
Completeness [%]	94.7	84.9	97.7
Redundancy	4.1	4.1	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	mother liquor: 100 mM Tris, pH7.5, 100 mM KCl, 20 % v/v PEG400; drop: 1 uL mother liquor + 1 uL wtTTR 10 mg/mL; crystals appeared in 5 days; complexes obtained by soaking in mother liquor supplemented with saturating amount of diclofenac, VAPOR DIFFUSION, HANGING DROP, temperature 291K