6PR4

D262N/S128A S. typhimurium siroheme synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-10-24
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	59.592, 98.835, 146.452
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.960 - 2.240
R-factor	0.1705
Rwork	0.168
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pjs
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.960	2.320
High resolution limit [Å]	2.240	2.240
Rmerge	0.216
Rpim	0.060	0.455
Number of reflections	42016	3997
<I/σ(I)>	19.3
Completeness [%]	99.6
Redundancy	12.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	4-14% PEG 4000, 100 mM 2-(N-morpholino)ethanesulfonic acid (MES) pH 5.0, 500mM sodium chloride, 7 mM 2-Mercaptoethanol (BME)