6ULU

D104A/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	59.940, 99.913, 147.545
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.170 - 2.760
R-factor	0.1929
Rwork	0.184
R-free	0.28510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pjs
RMSD bond length	0.008
RMSD bond angle	1.030
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]	42.200	2.850
High resolution limit [Å]	2.760	2.760
Rmeas	0.511	0.500
Number of reflections	23510	2263
<I/σ(I)>	0.11
Completeness [%]	99.5
Redundancy	12.5
CC(1/2)	0.962	0.608

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), microseeded