6PR3

D262A/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	59.276, 98.944, 146.312
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.200 - 1.960
R-factor	0.1687
Rwork	0.167
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pjs
RMSD bond length	0.007
RMSD bond angle	0.896
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]	35.200	2.030
High resolution limit [Å]	1.960	1.960
Rmerge	0.146
Rpim	0.059	0.452
Number of reflections	61240	5525
<I/σ(I)>	20.7
Completeness [%]	98.2
Redundancy	7

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)