7JTJ

Crystal structure of the second heterocyclization domain of yersiniabactin synthetase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-09-25
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 41 21 2
Unit cell lengths	89.290, 89.290, 140.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.800 - 1.940
R-factor	0.1817
Rwork	0.180
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t7z
RMSD bond length	0.008
RMSD bond angle	0.891
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.15.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.800	30.800	1.990
High resolution limit [Å]	1.940	8.700	1.940
Rmerge	0.074	0.026	0.695
Rmeas	0.077	0.027	0.735
Number of reflections	41892	546	2957
<I/σ(I)>	28.25	87.3	3.41
Completeness [%]	98.9	96	96.1
Redundancy	16.449	13.918	9.418
CC(1/2)	1.000	1.000	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	HEPES, PEG 3350