6WP6

Pyruvate Kinase M2 mutant-S37E K433E

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	2015-09-23
Detector	RDI CMOS_8M
Wavelength(s)	0.976250
Spacegroup name	C 1 2 1
Unit cell lengths	113.065, 92.924, 109.391
Unit cell angles	90.00, 94.27, 90.00

Refinement procedure

Resolution	61.268 - 2.450
R-factor	0.2168
Rwork	0.215
R-free	0.25400
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 (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.270	61.268	2.580
High resolution limit [Å]	2.450	7.750	2.450
Rmerge		0.013	0.232
Rmeas	0.050	0.017	0.670
Rpim	0.027	0.009	0.401
Total number of observations		4979	18024
Number of reflections	41013	1363	5839
<I/σ(I)>	24.1	65.5	3.4
Completeness [%]	98.7	99.2	96.8
Redundancy	3.6	3.7	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2 M NaNO3, 18% PEG 3350