8PND

The ES3 intermediate of hydroxymethylbilane synthase R167Q variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-11
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.03323
Spacegroup name	P 2 21 21
Unit cell lengths	53.600, 81.136, 192.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.560 - 1.900
R-factor	0.1872
Rwork	0.185
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.817
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.560	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.042	1.492
Rpim	0.016	0.569
Number of reflections	66997	6596
<I/σ(I)>	22.5
Completeness [%]	99.8	99.95
Redundancy	7.5
CC(1/2)	1.000	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	293	PEG 3350, Ammonium citrate