7JUA

Crystal structure of the second heterocyclization domain of yersiniabactin synthetase at 2.35 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 41 21 2
Unit cell lengths	89.271, 89.271, 140.058
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.330 - 2.350
R-factor	0.1737
Rwork	0.172
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jtj
RMSD bond length	0.003
RMSD bond angle	0.563
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.142	0.057	0.853
Rmeas	0.148	0.060	0.890
Rpim	0.043	0.018	0.252
Total number of observations	285604
Number of reflections	24196	2584	2349
<I/σ(I)>	19.2		2.9
Completeness [%]	99.3	97.5	99.3
Redundancy	11.8	10.7	12.1
CC(1/2)		0.999	0.851

Crystallization Conditions

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