6GQZ

Petrobactin-binding engineered lipocalin without ligand

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	P 1 21 1
Unit cell lengths	38.990, 65.950, 67.940
Unit cell angles	90.00, 96.77, 90.00

Refinement procedure

Resolution	33.410 - 1.400
R-factor	0.1396
Rwork	0.137
R-free	0.18120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mvi
RMSD bond length	0.011
RMSD bond angle	1.533
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]	67.466	33.733	1.480
High resolution limit [Å]	1.181	4.430	1.400
Rmerge		0.059	0.356
Rmeas	0.072	0.063	0.388
Rpim	0.028	0.023	0.152
Number of reflections	64603	2167	9241
<I/σ(I)>	13.1	7.7	2.1
Completeness [%]	96.3	98.8	95.1
Redundancy	6.1	7.2	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	1.8 M ammonium sulfate, 0.1 M bicine/NaOH