6PR2

R261A/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	2017-11-20
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	59.438, 99.758, 146.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.240 - 2.160
R-factor	0.1669
Rwork	0.166
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pjs
RMSD bond length	0.008
RMSD bond angle	0.969
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]	41.240	2.237
High resolution limit [Å]	2.160	2.160
Rmerge	0.284
Rpim	0.087	0.696
Number of reflections	47523	4664
<I/σ(I)>	25.8
Completeness [%]	99.8
Redundancy	11.6

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)