9XW4

Phosphoglycerate mutase 1 complexed with a novel scaffold inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97907
Spacegroup name	P 21 21 21
Unit cell lengths	81.622, 86.376, 100.644
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.190 - 2.110
R-factor	0.1836
Rwork	0.182
R-free	0.20930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gpi
RMSD bond length	0.009
RMSD bond angle	0.944
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.110	4.540	2.110
Rmerge	0.156	0.081	0.795
Rmeas	0.165	0.086	0.852
Rpim	0.052	0.028	0.301
Total number of observations	391670
Number of reflections	41706	4398	4081
<I/σ(I)>	2.8
Completeness [%]	99.9	99.4	100
Redundancy	9.4	9.3	7.7
CC(1/2)	0.993	0.996	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	100 mM MES 6.0, 8% PEG3350