5EO6

Coproporphyrinogen III oxidase (HemF) from Acinetobacter baumannii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.978560
Spacegroup name	P 1 21 1
Unit cell lengths	71.140, 97.160, 71.260
Unit cell angles	90.00, 115.79, 90.00

Refinement procedure

Resolution	50.000 - 1.450
R-factor	0.1358
Rwork	0.135
R-free	0.16790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1VJU chain A
RMSD bond length	0.013
RMSD bond angle	1.170
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.050	0.026	0.486
Rmeas	0.059	0.031	0.569
Total number of observations	575739
Number of reflections	153349	1704	11333
<I/σ(I)>	15.31	36.35	2.73
Completeness [%]	99.4	95	99.7
Redundancy	3.75		3.67

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	290	25.75 mg/mL AcbaC.17085.a.B1.PS02404 with Rigaku Reagents JCSG+ a4: 30% MPD, 20 mM calcium chloride, 100 mM sodium acetate / acetic acid, pH 4.6, cryoprotection: direct, tray 263906a4, puck fyy9-6