6OTT

Structure of PurF in complex with ppApp

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	115.230, 156.830, 107.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.607 - 2.550
R-factor	0.2252
Rwork	0.223
R-free	0.26140
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.607	47.607	2.620
High resolution limit [Å]	2.550	11.400	2.550
Rmerge	0.106	0.045	1.270
Rmeas	0.117	0.050	1.388
Total number of observations	186253
Number of reflections	32044	409	2344
<I/σ(I)>	8.98	27.11	1.01
Completeness [%]	99.8	98.3	100
Redundancy	5.812	5.516	6.182
CC(1/2)	0.998	0.997	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	Well buffer: 0.1 M HEPES 7.5, 22% PEG-3350, 4% isopropanol Protein: PurF (25mg/mL) with 5 mM ppApp and 10 mM MgCl2