5ZRM

Phosphoglycerate mutase 1 complexed with a small molecule inhibitor In-AC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	82.421, 82.971, 103.841
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.056 - 2.280
R-factor	0.1974
Rwork	0.196
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.010
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.360
High resolution limit [Å]	2.280	4.910	2.280
Rmerge	0.066	0.031	0.625
Rmeas	0.072	0.034	0.684
Rpim	0.028	0.013	0.274
Number of reflections	33372	3535	3296
<I/σ(I)>	5.1
Completeness [%]	99.7	99.4	99.5
Redundancy	6.4	6.4	6
CC(1/2)		0.999	0.878

Crystallization Conditions

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