8HMR

Crystal Structure of PKM2 mutant L144P

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	2022-08-24
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9789
Spacegroup name	P 1 21 1
Unit cell lengths	80.400, 151.769, 89.850
Unit cell angles	90.00, 100.59, 90.00

Refinement procedure

Resolution	42.010 - 2.600
R-factor	0.26455
Rwork	0.263
R-free	0.29473
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gr4
RMSD bond length	0.007
RMSD bond angle	1.425
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]	44.160	2.660
High resolution limit [Å]	2.600	2.600
Rmerge	0.095	0.847
Rmeas	0.109	0.970
Rpim	0.054	0.469
Total number of observations	261074	19161
Number of reflections	63685	4557
<I/σ(I)>	9	1.5
Completeness [%]	98.0
Redundancy	4.1	4.2
CC(1/2)	0.997	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.2 M Sodium chloride, 0.1 M HEPES pH7.0, 20% w/v PEG 6000