6EAB

X-ray crystal structure of Pf-M1 in complex with inhibitor (6j) and catalytic zinc ion

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	2015-03-05
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95370
Spacegroup name	P 21 21 21
Unit cell lengths	75.030, 109.101, 118.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.360 - 1.850
R-factor	0.1499
Rwork	0.148
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.313
Data reduction software	MOSFLM
Data scaling software	Aimless (0.3.8)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.550	54.550	1.890
High resolution limit [Å]	1.850	9.610	1.850
Rmerge	0.109	0.073	0.600
Rmeas	0.118	0.080	0.657
Rpim	0.045	0.032	0.259
Number of reflections	83157	681	4426
<I/σ(I)>	10.9
Completeness [%]	99.6	98	98.1
Redundancy	6.7	5.7	6
CC(1/2)	0.996	0.993	0.840

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