9QDW

Crystal structure of human PLA2G5 in complex with a SMOL inhibitor (compound 1)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	52.990, 67.290, 68.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.460 - 2.490
R-factor	0.26235
Rwork	0.260
R-free	0.31969
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.473
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.460	2.550
High resolution limit [Å]	2.490	2.490
Rmerge	0.153	0.826
Rmeas	0.167	0.897
Rpim	0.066	0.346
Total number of observations		4121
Number of reflections	8832	629
<I/σ(I)>	8.1	2.5
Completeness [%]	98.0
Redundancy	6.3	6.6
CC(1/2)	0.996	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	295	100 mM Bicine pH 9.0, 2.0 M MgCl2