6H9X

Klebsiella pneumoniae Seryl-tRNA Synthetase in Complex with the Intermediate Analog 5'-O-(N-(L-Seryl)-Sulfamoyl)Adenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-25
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 43 21 2
Unit cell lengths	84.407, 84.407, 229.874
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.030 - 2.100
R-factor	0.201
Rwork	0.200
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dq3
RMSD bond length	0.010
RMSD bond angle	1.060
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (1.13-2998)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.030	68.030	1.970
High resolution limit [Å]	1.870	5.920	1.870
Rmerge	0.110	0.056	2.307
Rmeas	0.115	0.059	2.412
Rpim	0.035	0.018	0.700
Total number of observations	759889
Number of reflections	69469	2484	9933
<I/σ(I)>	9.1
Completeness [%]	99.8	99.6	99.8
Redundancy	10.9	9.7	11.8
CC(1/2)	0.998	0.997	0.795

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Holo protein at 10 mg/mL in 10 mM Tris pH 7, 100 mM NaCl, 5 mM DTT was mixed with an equal volume of 7.5% w/v PEG 8000, 50 mM CaCl2, 20% v/v Ethylene glycol, 100 mM Morpheus buffer system 1 (MES/Imidazole) pH 6.5. Suitable crystals were soaked with 1 mM seryl-adenylate analogue in the same crystallization solution but containing a 10% w/v PEG 8000 concentration.