9FDH

Closed Human phosphoglycerate kinase complex with BPG and ADP produced by cross-soaking a TSA crystal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	83
Detector technology	PIXEL
Collection date	2016-05-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	38.845, 91.626, 108.734
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.067 - 1.756
R-factor	0.1496
Rwork	0.148
R-free	0.17770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.057
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX (1.11.1)
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.120	1.820
High resolution limit [Å]	1.756	1.760
Rmerge	0.029	0.385
Rmeas	0.041	0.544
Rpim	0.029	0.385
Number of reflections	39322	3849
<I/σ(I)>	12.2	2.2
Completeness [%]	99.3	99.3
Redundancy	1.9	1.9
CC(1/2)	0.999	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Produced from MgF3 TSA crystals produced in 50 mM Tris (pH 7.5), 20 mM DTT, 25 mM MgCl2, 50 mM 3PG, and 10 mM ADP and supplemented with 20 mM NH4F and 1 mM deferoxamine. Cross-soaked with 35% PEG 2000 MME; 0.1 M Bis/Tris pH 6.5, 20 mM DTT, 25 mM MgCl2, 10mM ATP and 50 mM 3PG