6V76

Crystal Structure of Human PKM2 in Complex with L-valine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2017-11-17
Detector	RDI CMOS_8M
Wavelength(s)	1.000030
Spacegroup name	P 1 21 1
Unit cell lengths	81.040, 154.980, 91.960
Unit cell angles	90.00, 102.36, 90.00

Refinement procedure

Resolution	61.440 - 2.750
R-factor	0.2253
Rwork	0.223
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nu1
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.718	77.718	2.900
High resolution limit [Å]	2.750	8.700	2.750
Rmerge		0.028	0.564
Rmeas	0.098	0.032	0.671
Rpim	0.036	0.012	0.251
Total number of observations	416317	13618	59761
Number of reflections	57593	1875	8407
<I/σ(I)>	17.3	45.7	3.2
Completeness [%]	100.0	99.4	100
Redundancy	7.2	7.3	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M NaBr, 0.1 M Bis-Tris propane, 24% PEG 3350