4I87

Crystal structure of TTR variant I84S in complex with CHF5074 at acidic pH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8726
Spacegroup name	P 21 21 2
Unit cell lengths	42.820, 84.660, 65.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.010 - 1.690
R-factor	0.1756
Rwork	0.174
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f41
RMSD bond length	0.009
RMSD bond angle	1.222
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.010	1.780
High resolution limit [Å]	1.690	1.690
Rmerge	0.060	0.308
Number of reflections	27383
<I/σ(I)>	16.7	5.2
Completeness [%]	99.9	99.5
Redundancy	6.4	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	15% (w/v) PEG 2000 monomethylether, 0.1 M ammonium sulfate, 0.05 M sodium acetate buffer, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K