4MTY

Structure at 1A resolution of a helical aromatic foldamer-protein complex.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-06-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8726
Spacegroup name	P 1 21 1
Unit cell lengths	42.444, 41.559, 72.064
Unit cell angles	90.00, 104.41, 90.00

Refinement procedure

Resolution	28.850 - 1.000
R-factor	0.1056
Rwork	0.105
R-free	0.12260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ca2
RMSD bond length	0.019
RMSD bond angle	1.898
Data reduction software	MOSFLM
Data scaling software	SCALA (CCP4_3.2.21)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.220	29.220	1.050
High resolution limit [Å]	1.000	3.160	1.000
Rmerge	0.098	0.090	0.220
Total number of observations		8431	66270
Number of reflections	128713
<I/σ(I)>	11.147
Completeness [%]	98.2	69.5	99.24
Redundancy	3.49	2.84	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.15 mM HCA2, 50 mM TRIS pH 8.5, 150 mM NaCl, 2mM 4-(hydroxymercury)benzoate, 2.7 M (NH4)2SO4, 3 mM NaN3, 0.75 mM benzamide N-(3-hydroxybenzyl)-4-sulfamoyl., VAPOR DIFFUSION, HANGING DROP, temperature 293K