5BNC

Structure of heme binding protein MSMEG_6519 from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-08
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 61
Unit cell lengths	62.100, 62.100, 301.406
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.770 - 2.250
R-factor	0.1869
Rwork	0.185
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2arz
RMSD bond length	0.014
RMSD bond angle	1.766
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.770	43.770	2.320
High resolution limit [Å]	2.250	9.000	2.250
Rmerge	0.097	0.028	0.637
Rpim	0.046	0.013	0.417
Total number of observations	163129	2605	9067
Number of reflections	31095
<I/σ(I)>	14.1	44.4	1.9
Completeness [%]	99.9	99.2	99.2
Redundancy	5.2	5.2	3.2
CC(1/2)	0.996	0.999	0.516

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291.15	0.2M Magnesium Acetate, 0.1M Hepes, 23% PEG3350