7XB9

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	44.757, 69.949, 170.237
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.020 - 1.580
R-factor	0.1755
Rwork	0.174
R-free	0.19630
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	1.640
High resolution limit [Å]	1.580	3.400	1.580
Rmerge	0.089	0.044	0.750
Rmeas	0.093	0.046	0.781
Rpim	0.026	0.013	0.218
Total number of observations	936687
Number of reflections	73968	7777	7295
<I/σ(I)>	5.1
Completeness [%]	99.4	98.7	99.6
Redundancy	12.7	12.2	12.3
CC(1/2)		0.999	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	PEG3350, 100mM MES 6.0