4PWI

Crystal structure of V30M mutant human transthyretin complexed with rosmarinic acid

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	43.150, 85.726, 63.774
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.449 - 1.494
R-factor	0.2
Rwork	0.198
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pwe
RMSD bond length	0.007
RMSD bond angle	1.195
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]	27.449	1.530
High resolution limit [Å]	1.494	1.500
Rmerge	0.085	0.453
Number of reflections	36479
<I/σ(I)>	25.7	2.1
Completeness [%]	93.6	89.1
Redundancy	4.3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	10-30% PEG400, 0.1M HEPES, 0.2M CaCl2, 9mM rosmarinic acid, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K