6EP1

Transthyretin in complex with 5-(4-nitrophenylazo)-3-iodosalicylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.033200
Spacegroup name	P 21 21 2
Unit cell lengths	42.900, 85.270, 64.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.487 - 1.300
R-factor	0.1608
Rwork	0.159
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 1y1d
RMSD bond length	0.005
RMSD bond angle	0.812
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.487	64.590	1.340
High resolution limit [Å]	1.269	4.010	1.270
Rmerge		0.056	0.970
Rmeas	0.085	0.063	1.069
Rpim	0.035	0.028	0.443
Number of reflections	61714	2211	8656
<I/σ(I)>	13.3	6.8	0.4
Completeness [%]	97.6	99.7	95.1
Redundancy	5.8	5.4	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	acetate buffer 0.2 M pH 4.8-5.4, ammonium sulfate 1.8-2.2 M, 7% glycerol