1KFM

Core side-chain packing and backbone conformation in Lpp-56 coiled-coil mutants

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	95
Detector technology	CCD
Collection date	2001-10-12
Detector	BRANDEIS - B4
Wavelength(s)	1.1000
Spacegroup name	H 3
Unit cell lengths	37.057, 37.057, 81.912
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 * - 2.000
R-factor	0.26
Rwork	0.260
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eq7
RMSD bond length	0.004
RMSD bond angle	16.100 *
Data reduction software	MADNESS
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.042	0.097
Total number of observations	20868 *
Number of reflections	2761
<I/σ(I)>	17.5	12.3
Completeness [%]	97.8	97
Redundancy	3.8	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7 *	293	PEG 4000, sodium cacodylate, ammonium acetate, pH 6.8, VAPOR DIFFUSION, HANGING DROP at 293K, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	drop	sodium cacodylate	0.1 (M)	pH7.0
3	1	drop	ammonium acetate	0.2 (M)
4	1	drop	PEG4000	33 (%)