4QRF

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-13
Detector	ADSC QUANTUM 210r
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	42.831, 84.788, 64.503
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.888 - 1.800
R-factor	0.2039
Rwork	0.201
R-free	0.25610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pew
RMSD bond length	0.007
RMSD bond angle	1.094
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]	50.000	1.810
High resolution limit [Å]	1.780	1.780
Rmerge	0.073	0.709
Number of reflections	22978
<I/σ(I)>	24.1	1.3
Completeness [%]	98.9	95.6
Redundancy	5.1	3.2

Crystallization Conditions

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