6P7D

D104N 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	60.096, 99.329, 147.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.280 - 2.400
R-factor	0.1828
Rwork	0.180
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.054
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.150
High resolution limit [Å]	2.110	5.720	2.110
Rmerge	0.233	0.118
Rmeas	0.243	0.122
Rpim	0.067	0.033
Total number of observations	464961
Number of reflections	44327	2769	239
<I/σ(I)>	6
Completeness [%]	86.7	99.7	9.5
Redundancy	10.5	13.6	1.1
CC(1/2)		0.993	0.107

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