6EE2

X-ray crystal structure of Pf-M17 in complex with inhibitor 6i and regulatory zinc ion

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	2016-03-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	174.183, 177.867, 229.645
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.770 - 2.100
R-factor	0.1957
Rwork	0.193
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.880
Data reduction software	XDS
Data scaling software	Aimless (0.5.9)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.770	44.770	2.140
High resolution limit [Å]	2.100	11.500	2.100
Rmerge	0.514	0.068	3.004
Rmeas	0.568	0.076	3.336
Rpim	0.235	0.032	1.410
Number of reflections	409865	2476	20252
<I/σ(I)>	4.1
Completeness [%]	99.6	92.5	99.9
Redundancy	4.9	5.1	4.8
CC(1/2)	0.957	0.976	0.321

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