4MVK

Crystal structure of an engineered lipocalin (Anticalin US7) in complex with the Alzheimer amyloid peptide fragment VFFAED

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	50.970, 59.230, 61.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.570 - 1.500
R-factor	0.1654
Rwork	0.165
R-free	0.18570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1l6m
RMSD bond length	0.023
RMSD bond angle	2.104
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.571	26.660	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.033	0.348
Total number of observations		6169	30599
Number of reflections	30318
<I/σ(I)>	13.2	18.9	2
Completeness [%]	99.8	94.5	100
Redundancy	7.1	6.1	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	27 % (w/v) PEG 8000, 100 mM MES, pH 6.5, vapor diffusion, hanging drop, temperature 293K