8HMU

Crystal Structure of PKM2 mutant R516C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2022-08-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	105.400, 138.512, 155.614
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.920 - 2.500
R-factor	0.2394
Rwork	0.237
R-free	0.27870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gr4
RMSD bond length	0.003
RMSD bond angle	0.548
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.920	2.550
High resolution limit [Å]	2.500	2.500
Number of reflections	79439	4471
<I/σ(I)>	17.1
Completeness [%]	100.0
Redundancy	12.1
CC(1/2)	0.999	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	0.2 M Sodium chloride, 0.1 M Tris pH8.0, 20% w/v PEG 6000