4ZW5

X-ray crystal structure of PfA-M1 in complex with hydroxamic acid-based inhibitor 9f

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	2014-07-02
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	75.840, 109.100, 117.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.284 - 1.800
R-factor	0.1609
Rwork	0.159
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ebg
RMSD bond length	0.007
RMSD bond angle	1.014
Data reduction software	MOSFLM
Data scaling software	Aimless (0.3.8)
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	80.090	80.090	1.830
High resolution limit [Å]	1.800	9.860	1.800
Rmerge	0.230	0.051	2.628
Rpim	0.093	0.022	1.077
Total number of observations	639842	4118	29694
Number of reflections	91013
<I/σ(I)>	10.7	26.2	2
Completeness [%]	99.8	99.2	99.5
Redundancy	7	6.3	6.7
CC(1/2)	0.995	0.995	0.405

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