5Y2I

Phosphoglycerate mutase 1 (PGAM1) complexed with its inhibitor PGMI-004A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97737
Spacegroup name	P 21 21 21
Unit cell lengths	82.762, 85.036, 102.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.566 - 1.917
R-factor	0.1919
Rwork	0.191
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gpi
RMSD bond length	0.008
RMSD bond angle	1.199
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (phenix.refine: 1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.101	0.065	0.898
Rmeas	0.105	0.068	0.933
Rpim	0.029	0.019	0.254
Total number of observations	716201
Number of reflections	55599	5864	5507
<I/σ(I)>	6.1
Completeness [%]	100.0	100	100
Redundancy	12.9	12.6	13.1
CC(1/2)		0.998	0.897

Crystallization Conditions

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