7TZ4

Salicylate Adenylate PchD from Pseudomonas aeruginosa containing 4-cyanosalicyl-AMS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	177.060, 44.854, 66.615
Unit cell angles	90.00, 99.18, 90.00

Refinement procedure

Resolution	36.930 - 1.690
R-factor	0.1522
Rwork	0.151
R-free	0.17860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7tyb
RMSD bond length	0.011
RMSD bond angle	1.063
Data reduction software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.930	1.720
High resolution limit [Å]	1.690	1.690
Rpim	0.062	0.526
Number of reflections	56335	2309
<I/σ(I)>	8.6	2
Completeness [%]	97.3
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	0.2 M ammonium acetate, 0.1 M MES pH 5.6, 0.03 M ammonium chloride, 26% PEG 8000