8ITC

Phosphoglycerate mutase 1 complexed with a compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
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	82.388, 83.902, 103.828
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.700 - 1.880
R-factor	0.1947
Rwork	0.193
R-free	0.22030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.980
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	1.950
High resolution limit [Å]	1.880	4.050	1.880
Rmerge	0.080	0.048	0.900
Rmeas	0.084	0.050	0.935
Rpim	0.023	0.014	0.252
Total number of observations	782738
Number of reflections	59389	6231	5854
<I/σ(I)>	4.9
Completeness [%]	99.9	99.6	100
Redundancy	13.2	12.6	13.6
CC(1/2)	0.998	0.999	0.882

Crystallization Conditions

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