#1: Journal: Acta Crystallogr.,Sect.F / Year: 2008 Title: High crystallizability under air-exclusion conditions of the full-length LysR-type transcriptional regulator TsaR from Comamonas testosteroni T-2 and data-set analysis for a MIRAS structure-solution approach Authors: Monferrer, D. / Tralau, T. / Kertesz, M.A. / Panjikar, S. / Uson, I.
Mass: 18.015 Da / Num. of mol.: 381 / Source method: isolated from a natural source / Formula: H2O
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Details
Sequence details
THE SEQUENCE OF DATABASE UNIPROTKB/TREMBL P94678 (P94678_COMTE) HAS A SEQUENCING ERROR.THE ...THE SEQUENCE OF DATABASE UNIPROTKB/TREMBL P94678 (P94678_COMTE) HAS A SEQUENCING ERROR.THE ADDITIONAL LEU (RESIDUE 2) AT THE N-TERMINUS OF THE STRUCTURE IS CORRECT.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 2
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Sample preparation
Crystal
Density Matthews: 2.64 Å3/Da / Density % sol: 53.37 %
Crystal grow
Temperature: 298 K / Method: microbatch under oil / pH: 4.6 Details: 2M Na formate, 0.1M Na acetate pH 4.6, microbatch under oil, temperature 298K
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
298
1
2
298
1
1,2
1
Diffraction source
Source
Type
ID
Wavelength (Å)
ROTATING ANODE
OTHER
1
1.5418
ROTATING ANODE
OTHER
2
1.5418
Detector
Type
ID
Detector
MAR scanner 345 mm plate
1
IMAGE PLATE
BRUKER SMART 6000
2
CCD
Radiation
ID
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
SINGLEWAVELENGTH
M
x-ray
1
2
SINGLEWAVELENGTH
M
x-ray
1
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.849→101.02 Å / Num. obs: 59898 / % possible obs: 99.1 % / Rmerge(I) obs: 0.0286 / Rsym value: 0.0297 / Net I/σ(I): 25.08
Reflection shell
Resolution: 1.849→1.94 Å / Rmerge(I) obs: 0.1313 / Mean I/σ(I) obs: 6.16 / Rsym value: 0.1639 / % possible all: 97
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Processing
Software
Name
Version
Classification
NB
REFMAC
5.5.0046
refinement
PDB_EXTRACT
3.006
dataextraction
PROTEUM PLUS
datacollection
XDS
datareduction
PROTEUM
datareduction
XSCALE
datascaling
SADABS
datascaling
SHARP
phasing
RESOLVE
phasing
Refinement
Method to determine structure: MIRAS / Resolution: 1.85→65.29 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.929 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 5.036 / SU ML: 0.071 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.124 / ESU R Free: 0.118 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES: RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.213
3023
5 %
RANDOM
Rwork
0.18
-
-
-
obs
0.182
56875
99.17 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
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