9I0E

Crystal structure of the non-heme domain from PgcA - Wildtype

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9537
Spacegroup name	P 61
Unit cell lengths	96.756, 96.756, 35.916
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.900 - 1.650
R-factor	0.1668
Rwork	0.166
R-free	0.19040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.048
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.790	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.038	0.119
Rmeas	0.039	0.125
Rpim	0.009	0.038
Total number of observations	438924	12079
Number of reflections	23436	1148
<I/σ(I)>	56.1	12.5
Completeness [%]	100.0
Redundancy	18.7	10.5
CC(1/2)	1.000	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289.15	0.3 uL of protein solution, 0.28 uL of 1.5 M ammonium sulfate, 12 % v/v glycerol, 100 mM Tris-HCl pH 8.5, and 0.02 uL of 10 % w/v PEG 8000, 8 % v/v ethylene glycol, 100 mM HEPES pH 7.5 equilibrated against 50 uL buffer D mother liquor.