4PWG

Crystal structure of V30M mutant human transthyretin complexed with caffeic acid ethyl ester

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-17
Detector	ADSC QUANTUM 270
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	43.190, 85.541, 63.771
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.391 - 1.798
R-factor	0.1919
Rwork	0.189
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pwe
RMSD bond length	0.007
RMSD bond angle	1.106
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX (1.8_1069)
Refinement software	PHENIX ((phenix.refine: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.400	1.830
High resolution limit [Å]	1.798	1.800
Rmerge	0.101	0.559
Number of reflections	21207
<I/σ(I)>	16.6	1.5
Completeness [%]	93.8	85.1
Redundancy	3.6	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	10-30% PEG400, 0.1M HEPES, 0.2M CaCl2, 12mM caffeic acid ethyl ester, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K