3OL0

Crystal structure of Monofoil-4P homo-trimer: de novo designed monomer trefoil-fold sub-domain which forms homo-trimer assembly

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-23
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 21 21 21
Unit cell lengths	49.520, 53.478, 65.868
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.517 - 1.483
R-factor	0.1817
Rwork	0.180
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.069
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.510
High resolution limit [Å]	1.480	1.480
Rmerge	0.069	0.358
Number of reflections	29337
<I/σ(I)>	82.4	8.38
Completeness [%]	99.0	98.8
Redundancy	19.4	16.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	2M AMMONIUM SULFATE, 0.1M NA CITRATE, 15MG/ML PROTEIN CONCENTRATION, Ph 5.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K