8AXP

Neisseria gonorrhoeae peptidyl-tRNA hydrolase complexed with an XChem hit.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-27
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	P 21 21 21
Unit cell lengths	43.440, 71.510, 146.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.400 - 1.830
R-factor	0.336
Rwork	0.335
R-free	0.36410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qt4
RMSD bond length	0.006
RMSD bond angle	0.882
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5..8.0349)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.400	1.860
High resolution limit [Å]	1.830	1.830
Rmerge	0.072	2.042
Rmeas	0.079
Rpim	0.032	0.841
Number of reflections	38126	2032
<I/σ(I)>	16.5	1.1
Completeness [%]	92.2	100
Redundancy	6.3	6.8
CC(1/2)	0.998	0.669

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.95	291	60uL of the reservoir solution (100 mM Bis-Tris Propane pH 5.95, 200 mM Li2SO4 and 30% PEG 3350) was pipetted into the wells. The drop volume was 0.5uL, composed of 200 nL of 13.7 mg/mL gonoccocal Pth, 200 nL reservoir solution and 100 nL seed crystals. The plate was sealed quickly and kept in an incubator at 18C and the single crystals appeared in 2-7 days.