8ITD

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	2021-07-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	82.544, 85.990, 101.383
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.210 - 1.900
R-factor	0.1747
Rwork	0.173
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.893
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	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.131	0.091	0.778
Rmeas	0.137	0.095	0.809
Rpim	0.038	0.027	0.221
Total number of observations	814191
Number of reflections	62285	6545	6150
<I/σ(I)>	4.7
Completeness [%]	100.0	99.9	100
Redundancy	13.1	12.3	13.1
CC(1/2)	0.997	0.996	0.939

Crystallization Conditions

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