8IT6

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	82.545, 88.584, 95.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.010 - 2.550
R-factor	0.1962
Rwork	0.193
R-free	0.26710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.047
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	2.640
High resolution limit [Å]	2.550	5.490	2.550
Rmerge	0.148	0.058	0.838
Rmeas	0.156	0.061	0.877
Rpim	0.047	0.019	0.258
Total number of observations	254110
Number of reflections	23615	2521	2319
<I/σ(I)>	3.7
Completeness [%]	99.9	99.6	100
Redundancy	10.8	9.9	11.3
CC(1/2)	0.993	0.998	0.887

Crystallization Conditions

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