5OUZ

Metal free structure of Y40F SynFtn

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	F 4 3 2
Unit cell lengths	176.920, 176.920, 176.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.340 - 2.081
R-factor	0.1563
Rwork	0.154
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eum
RMSD bond length	0.005
RMSD bond angle	0.661
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.340
High resolution limit [Å]	2.080
Rmerge	0.076	0.658
Rmeas	0.077	0.664
Rpim	0.010	0.088
Number of reflections	14805
<I/σ(I)>	46.9
Completeness [%]	100.0
Redundancy	56.6
CC(1/2)	1.000	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1M sodium acetate 2.0 M sodium chloride pH 4.6