5EIL

Computational design of a high-affinity metalloprotein homotrimer containing a metal chelating non-canonical amino acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
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	2014-10-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	63.107, 63.940, 64.831
Unit cell angles	90.00, 116.87, 90.00

Refinement procedure

Resolution	28.920 - 2.250
R-factor	0.2169
Rwork	0.214
R-free	0.24500
RMSD bond length	0.005
RMSD bond angle	0.769
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall
Low resolution limit [Å]	28.920
High resolution limit [Å]	2.250
Rmerge	0.280
Number of reflections	22017
<I/σ(I)>	13.92
Completeness [%]	100.0
Redundancy	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	0.1 M Magnesium Chloride, 0.1 M Sodium Acetate trihydrate pH 4.5 and 30% Pentaerythritol propoxylate (5/4 PO/OH)