6B6U

Pyruvate Kinase M2 mutant - S437Y

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	2016-09-17
Detector	RDI CMOS_8M
Wavelength(s)	1.000030
Spacegroup name	C 1 2 1
Unit cell lengths	110.350, 93.610, 109.360
Unit cell angles	90.00, 95.64, 90.00

Refinement procedure

Resolution	28.985 - 1.350
R-factor	0.1312
Rwork	0.130
R-free	0.14940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gr4
RMSD bond length	0.009
RMSD bond angle	0.960
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.985	28.985	1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.055	0.024	1.164
Rmeas	0.059	0.026	1.374
Total number of observations	1908333
Number of reflections	297532	3664	8667
<I/σ(I)>	19.37	62.58	0.81
Completeness [%]	86.5	91.8	34.2
Redundancy	6.414	6.979	3.516
CC(1/2)	0.999	0.999	0.467

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	Bis-Tris propane, Sodium thicynate, PEG3350