7JLM

Crystal structure of Bacillus subtilis UppS in complex with MAC-0547630

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97949
Spacegroup name	C 2 2 21
Unit cell lengths	85.724, 87.400, 159.024
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.510 - 2.300
R-factor	0.1973
Rwork	0.195
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jli
Data reduction software	DIALS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.510	79.510	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.109	0.044	0.980
Rmeas	0.111	0.045	1.002
Rpim	0.023	0.010	0.205
Total number of observations	637138	11280	61196
Number of reflections	26950	532	2600
<I/σ(I)>	16.1	60.4	3.1
Completeness [%]	100.0	99.9	100
Redundancy	23.6	21.2	23.5
CC(1/2)	1.000	1.000	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	294	PEG 3000, NaCitrate