9I0D

Crystal structure of the non-heme domain from PgcA - D208A D212A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 61
Unit cell lengths	96.697, 96.697, 33.154
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.350 - 1.650
R-factor	0.1829
Rwork	0.182
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.933
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]	83.740	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.058	0.437
Rmeas	0.059	0.451
Rpim	0.013	0.109
Total number of observations	439104	17805
Number of reflections	21635	1047
<I/σ(I)>	32	3.7
Completeness [%]	100.0
Redundancy	20.3	17
CC(1/2)	1.000	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289.15	Crystalline material was obtained in vapour-diffusion drops of 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.