4ZQT

Crystal structure of PfA-M1 with virtual ligand inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-24
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	75.350, 109.110, 118.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.002 - 1.981
R-factor	0.1611
Rwork	0.159
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ebg
RMSD bond length	0.007
RMSD bond angle	0.971
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.510	63.510	2.030
High resolution limit [Å]	1.980	9.290	1.980
Rmerge	0.204	0.043	1.216
Rpim	0.082	0.019	0.509
Total number of observations	488655	4587	29274
Number of reflections	68333
<I/σ(I)>	8.9	25.2	1.6
Completeness [%]	99.9	99.6	99.2
Redundancy	7.2	6	6.5
CC(1/2)	0.993	0.998	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	22% (v/v) PEG 8000, 10% (v/v) glycerol, 0.1 M Tris pH 8.5, 0.2 M MgCl2