22RL

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	2024-05-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97907
Spacegroup name	P 21 21 21
Unit cell lengths	79.912, 88.276, 100.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.140 - 3.190
R-factor	0.1843
Rwork	0.180
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.202
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (("2.0_5936": ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.300
High resolution limit [Å]	3.190	6.870	3.190
Rmerge	0.223	0.090	0.974
Rmeas	0.232	0.094	1.017
Rpim	0.064	0.027	0.287
Total number of observations	154716
Number of reflections	12323	1338	1199
<I/σ(I)>	2.6
Completeness [%]	99.4	98.9	99.2
Redundancy	12.6	11.7	12.2
CC(1/2)	0.998	0.997	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	289.15	100 mM MES 6.0, 8% PEG3350