8ITB

Phosphoglycerate mutase 1 complexed with a compound

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	2021-09-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97852
Spacegroup name	P 21 21 21
Unit cell lengths	81.956, 89.336, 93.048
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.500 - 2.380
R-factor	0.1935
Rwork	0.191
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.912
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	2.470
High resolution limit [Å]	2.380	5.130	2.380
Rmerge	0.082	0.033	0.816
Rmeas	0.086	0.034	0.850
Rpim	0.024	0.010	0.238
Total number of observations	367422
Number of reflections	28101	2996	2770
<I/σ(I)>	4.3
Completeness [%]	100.0	99.8	100
Redundancy	13.1	12.6	12.6
CC(1/2)	0.999	1.000	0.921

Crystallization Conditions

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