6VEB

Precorrin-2-bound 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	2017-03-10
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	59.682, 99.489, 146.037
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.740 - 2.550
R-factor	0.1687
Rwork	0.164
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pjq
RMSD bond length	0.009
RMSD bond angle	1.125
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.740	2.640
High resolution limit [Å]	2.550	2.550
Rmerge	0.268	0.802
Number of reflections	29098	17561
<I/σ(I)>	11.8
Completeness [%]	99.9
Redundancy	12.9
CC(1/2)	0.988	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		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