5Y35

Phosphoglycerate mutase 1 complexed with a small molecule inhibitor KH1

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	2014-05-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	82.836, 85.105, 103.046
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.751 - 1.994
R-factor	0.2177
Rwork	0.216
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gpi
RMSD bond length	0.009
RMSD bond angle	1.202
Data scaling software	HKL-2000
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	2.060
High resolution limit [Å]	1.990	4.290	1.990
Rmerge	0.171	0.083	0.974
Rmeas	0.173	0.093
Rpim	0.074	0.040	0.384
Total number of observations	320116
Number of reflections	47888	5249	4960
<I/σ(I)>	6.1
Completeness [%]	95.3	98.8	100
Redundancy	6.7	5.6	7.3
CC(1/2)		0.990	0.738

Crystallization Conditions

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