6WP4

Pyruvate Kinase M2 mutant-S37E

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	2015-01-29
Detector	RDI CMOS_8M
Wavelength(s)	1.000047
Spacegroup name	P 1 21 1
Unit cell lengths	94.167, 132.628, 110.128
Unit cell angles	90.00, 112.74, 90.00

Refinement procedure

Resolution	55.530 - 1.900
R-factor	0.1901
Rwork	0.189
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b6u
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]	55.530	55.527	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge	0.066	0.028	0.508
Rmeas	0.077	0.033	0.614
Rpim	0.041	0.017	0.339
Total number of observations		22688	81775
Number of reflections	192145	6134	26293
<I/σ(I)>	12.9	35.4	2.1
Completeness [%]	98.2	97	92.1
Redundancy	3.5	3.7	3.1
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	0.2 M K2HPO4, 0.1 M HEPES, 20-24% PEG 3350