6GR0

Petrobactin-binding engineered lipocalin in complex with gallium-petrobactin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-31
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.91840
Spacegroup name	I 2 2 2
Unit cell lengths	95.336, 112.170, 124.849
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.750 - 2.500
R-factor	0.1644
Rwork	0.162
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mvi
RMSD bond length	0.008
RMSD bond angle	1.306
Data reduction software	MOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	83.440	72.643	2.640
High resolution limit [Å]	1.956	7.910	2.500
Rmerge		0.083	0.456
Rmeas	0.119	0.089	0.491
Rpim	0.045	0.032	0.180
Total number of observations		6001	25065
Number of reflections	23541	820	3400
<I/σ(I)>	11.8	22.4	4.2
Completeness [%]	100.0	99.8	100
Redundancy	7	7.3	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	2.5 M sodium chloride, 0.2 M lithium sulfate, 0.1 M sodium acetate