7Z3S

CRYSTAL STRUCTURE of PheF from Geobacillus stearothermophilus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-02-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	P 43
Unit cell lengths	69.250, 69.250, 88.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.620 - 1.990
R-factor	0.1829
Rwork	0.181
R-free	0.21050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nvm
RMSD bond length	0.012
RMSD bond angle	1.236
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.110
High resolution limit [Å]	1.990	1.990
Rmeas	0.086	1.539
Number of reflections	28151	4169
<I/σ(I)>	18.3
Completeness [%]	99.9
Redundancy	13.3	13.1
CC(1/2)	0.999	0.570

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.15 M di-Ammonium hydrogen phosphate 15% PEG3350