4ZN8

Using molecular dynamics simulations to predict domain swapping of computationally designed protein variants

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-12-04
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9794
Spacegroup name	P 21 21 21
Unit cell lengths	51.456, 62.682, 76.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.000 - 3.000
R-factor	0.2527
Rwork	0.249
R-free	0.31210
Structure solution method	MAD
RMSD bond length	0.003
RMSD bond angle	0.628
Data reduction software	DENZO (1.97.7)
Data scaling software	SCALEPACK (1.97.7)
Phasing software	SOLVE
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	39.778
High resolution limit [Å]	3.000
Rmerge	0.200
Number of reflections	5197
<I/σ(I)>	7.9
Completeness [%]	98.2
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	296	14% PEG3350, 0.2 M potassium phosphate, 0.1 M Tris, pH 7.0