7KNF

1.80A resolution structure of independent Phosphoglycerate mutase from C. elegans in complex with a macrocyclic peptide inhibitor (Ce-1 NHOH)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 2 1
Unit cell lengths	73.669, 75.846, 100.424
Unit cell angles	90.00, 98.31, 90.00

Refinement procedure

Resolution	44.130 - 1.800
R-factor	0.1542
Rwork	0.152
R-free	0.19430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kgn
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18rc1_3769)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.600	48.600	1.830
High resolution limit [Å]	1.800	9.860	1.800
Rmerge	0.130	0.047	1.217
Total number of observations	767614	4923	36958
Number of reflections	101405	661	4911
<I/σ(I)>	11.2	35.3	1.8
Completeness [%]	100.0	98.9	99.8
Redundancy	7.6	7.4	7.5
CC(1/2)	0.998	0.998	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	25% (w/v) PEG 3350, 0.1 M Bis-Tris