5CBM

Crystal structure of PfA-M17 with virtual ligand inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	174.092, 177.728, 230.981
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.976 - 2.300
R-factor	0.1848
Rwork	0.182
R-free	0.23460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kqz
RMSD bond length	0.008
RMSD bond angle	1.088
Data reduction software	XDS
Data scaling software	Aimless (0.3.8)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.980	48.980	2.340
High resolution limit [Å]	2.300	12.600	2.300
Rmerge	0.482	0.066	3.636
Rpim	0.182	0.026	1.371
Total number of observations	2509800	15266	122968
Number of reflections	315610
<I/σ(I)>	4.9	11.5	1.1
Completeness [%]	99.9	98.4	99.7
Redundancy	8	7.3	8
CC(1/2)	0.982	0.994	0.446

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	40% (v/v) PEG 400, 0.1 M Tris pH 8.5, 0.2 M Li2SO4