7S5N

Crystal Structure of a Putative uncharacterized protein from Mycobacterium marinum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.690, 87.600, 185.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.840 - 1.850
R-factor	0.1848
Rwork	0.184
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ab initio model from RobaTTA-fold
RMSD bond length	0.006
RMSD bond angle	0.799
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18 dev 4274)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.083	0.047	0.522
Rmeas	0.088	0.050	0.558
Number of reflections	72690	864	5071
<I/σ(I)>	16.73	30.18	4.1
Completeness [%]	99.5	91.1	95.9
Redundancy	9.584	8.691	7.742
CC(1/2)	0.999	0.998	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	Molecular Dimensions/Calibre Morpheus screen D4: 20mM of each 1,6-Hexanediol, 1-Butanol, 1,2-Propanediol, 2-Propanol, 1,4-Butanediol, 1,3-Propanediol, 100mM Imidazole: MES monohydrate (acid) pH 6.5: 25% (V/V) MPD, 25% (w/V) PEG 1000: 25% (w/V) PEG 3350: tray 233139/233138 d4: cryo: 20% EG: puck lwt7-13