4ZW6

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

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	2014-08-14
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	75.030, 109.320, 118.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.320 - 1.900
R-factor	0.1759
Rwork	0.174
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ebg
RMSD bond length	0.008
RMSD bond angle	1.022
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]	33.320	33.320	1.940
High resolution limit [Å]	1.900	9.500	1.900
Rmerge	0.170	0.051	1.556
Rpim	0.068	0.023	0.625
Total number of observations	557880	4099	32293
Number of reflections	77575
<I/σ(I)>	8.8	24.8	1.3
Completeness [%]	100.0	97.9	100
Redundancy	7.2	5.8	7.1
CC(1/2)	0.996	0.997	0.531

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