8IT8

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	2021-06-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	82.377, 85.216, 102.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.670 - 1.950
R-factor	0.1771
Rwork	0.175
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.924
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	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.074	0.040	0.817
Rmeas	0.077	0.042	0.850
Rpim	0.021	0.012	0.234
Total number of observations	688551
Number of reflections	53118	5560	5256
<I/σ(I)>	4.9
Completeness [%]	99.4	98.4	99.4
Redundancy	13	12.4	12.7
CC(1/2)	0.999	0.999	0.884

Crystallization Conditions

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