7XB8

Phosphoglycerate mutase 1 complexed with a covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-11-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	40.380, 73.234, 168.148
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.840 - 1.600
R-factor	0.1679
Rwork	0.167
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gpi
Data scaling software	HKL-3000
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.098	0.059	0.495
Rmeas	0.102	0.062	0.515
Rpim	0.029	0.017	0.140
Total number of observations	807259
Number of reflections	65989	7111	6277
<I/σ(I)>	5.5
Completeness [%]	97.8	99.4	94.6
Redundancy	12.2	12.3	12.4
CC(1/2)		0.998	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	PEG3350, 100mM MES 6.0