6RS1

Dipeptide Gly-Pro binds to a glycolytic enzyme fructose bisphosphate aldolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.072
Spacegroup name	P 1
Unit cell lengths	67.567, 67.636, 88.908
Unit cell angles	79.95, 73.13, 65.58

Refinement procedure

Resolution	48.370 - 1.900
R-factor	0.21631
Rwork	0.214
R-free	0.25381
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ky6
RMSD bond length	0.013
RMSD bond angle	1.566
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.370	2.040
High resolution limit [Å]	1.900	1.900
Rmerge	0.178	1.194
Rmeas	0.200	1.340
Rpim	0.090	0.600
Number of reflections	88957	4572
<I/σ(I)>	7.04
Completeness [%]	83.5
Redundancy	4.9
CC(1/2)	0.992	0.623

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Lithium Sulfate, 0.1 M Bis-Tris pH 6.2 and 25% PEG 3350