8HMS

Crystal Structure of PKM2 mutant C474S

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	2022-02-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9778
Spacegroup name	P 21 21 21
Unit cell lengths	98.733, 134.584, 148.528
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.850 - 2.100
R-factor	0.2054
Rwork	0.204
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gr4
RMSD bond length	0.004
RMSD bond angle	0.659
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]	46.850	2.140
High resolution limit [Å]	2.100	2.100
Number of reflections	115815	5659
<I/σ(I)>	18
Completeness [%]	100.0
Redundancy	7.3
CC(1/2)	0.999	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2 M Sodium citrate tribasic dihydrate 0.1 M Bis-Tris propane pH8.5, 20% w/v PEG 3350