5Y65

Phosphoglycerate mutase 1 complexed with a small molecule inhibitor KH2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97780
Spacegroup name	P 21 21 21
Unit cell lengths	79.193, 82.929, 99.797
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.898 - 2.554
R-factor	0.2001
Rwork	0.198
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.237
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.550	5.490	2.550
Rmerge	0.108	0.057	0.744
Rmeas	0.119	0.063	0.813
Rpim	0.048	0.025	0.322
Total number of observations	133070
Number of reflections	21841	2356	2128
<I/σ(I)>	6.8
Completeness [%]	99.4	99.6	99.9
Redundancy	6.1	6	6.1
CC(1/2)		0.997	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	MES pH 6.0, 8%PEG3350