5X1Q

PpkA-294 with ATP and MnCl2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2015-11-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97853
Spacegroup name	P 21 21 2
Unit cell lengths	65.898, 78.315, 59.188
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.916 - 1.602
R-factor	0.1809
Rwork	0.179
R-free	0.21230
RMSD bond length	0.007
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((dev_2247: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.050	0.333
Rpim	0.014	0.098
Number of reflections	40597	5502
<I/σ(I)>	29.5
Completeness [%]	99.0	93.5
Redundancy	13	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	295	PEG 400, Ammonium Sulfate