6P5X

Sirohydrochlorin-bound 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	2017-03-10
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	60.061, 99.784, 145.463
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.380 - 1.970
R-factor	0.1745
Rwork	0.173
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pjt
RMSD bond length	0.006
RMSD bond angle	0.881
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]	50.000	2.000
High resolution limit [Å]	1.970	1.970
Rmerge	0.103	0.582
Rpim	0.029	0.173
Number of reflections	62657	3107
<I/σ(I)>	60	4.2
Completeness [%]	99.8
Redundancy	14.5
CC(1/2)	0.993	0.917

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