9IRE

CRYSTAL STRUCTURE OF Bacillus cereus FERRIC UPTAKE REGULATOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 4 21 2
Unit cell lengths	99.009, 99.009, 61.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.280 - 3.000
R-factor	0.2175
Rwork	0.214
R-free	0.29230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.493
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	3.180
High resolution limit [Å]	3.000	3.000
Rmeas	0.140	2.240
Number of reflections	6452	991
<I/σ(I)>	13.08	1.07
Completeness [%]	99.7
Redundancy	8.26
CC(1/2)	0.990	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	200mM CaCl2, 100mM MES, pH 6.5, 33% PEG 400