4ZW7

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

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	75.190, 109.090, 118.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.729 - 1.950
R-factor	0.1634
Rwork	0.161
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ebg
RMSD bond length	0.008
RMSD bond angle	1.056
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]	31.960	31.960	1.990
High resolution limit [Å]	1.950	9.350	1.950
Rmerge	0.189	0.035	1.156
Rpim	0.075	0.016	0.468
Total number of observations	514737	4320	31337
Number of reflections	71596
<I/σ(I)>	10	31.7	1.7
Completeness [%]	100.0	97.6	100
Redundancy	7.2	5.9	6.9
CC(1/2)	0.994	0.999	0.569

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