8IT4

Phosphoglycerate mutase 1 complexed with a covalent inhibitor

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	2020-11-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	45.859, 70.687, 167.532
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.030 - 2.400
R-factor	0.1816
Rwork	0.179
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.003
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	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.287	0.132	0.685
Rmeas	0.300	0.139	0.729
Rpim	0.087	0.040	0.247
Total number of observations	260646
Number of reflections	23052	2489	2265
<I/σ(I)>	2.9
Completeness [%]	100.0	99.8	100
Redundancy	11.3	12.1	8.3
CC(1/2)	0.976	0.996	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	PEG3350, 100mM MES6.0