Mass: 18.015 Da / Num. of mol.: 390 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.43 Å3/Da / Density % sol: 47.5 % Description: CRYO-ANNEALING LOWERS THE MOSAICITY AND INCREASES THE RESOLUTION LIMIT
Crystal grow
Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7 Details: TAKE 2 - 10 MG/ML PROTEIN IN 20MM MOPS, 50MM NACL, 2% TREHALOSE, PH 7.5. ADD EQUAL VOLUME OF 70% MPD, 0.1M PHOSPHATE BUFFER PH 7.0 WITH 10MG/ML XYLOBIOSE IN A HANGING DROP EXPERIMENT AT 4 DEGREES CENTIGRADE.
Crystal grow
*PLUS
pH: 5 / Method: vapor diffusion, hanging drop Details: Van Petegem, F., (2002) Acta Crystallogr., D58, 1494.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.2→20 Å / Num. obs: 141707 / % possible obs: 99.4 % / Observed criterion σ(I): 2 / Redundancy: 5 % / Rmerge(I) obs: 0.032 / Net I/σ(I): 43.52
Reflection shell
Resolution: 1.2→1.22 Å / Redundancy: 2.5 % / Rmerge(I) obs: 0.235 / Mean I/σ(I) obs: 3.69 / % possible all: 91.9
Reflection
*PLUS
Highest resolution: 1.2 Å / Lowest resolution: 20 Å / Num. measured all: 1757738
Reflection shell
*PLUS
Highest resolution: 1.2 Å / % possible obs: 91.9 %
-
Processing
Software
Name
Version
Classification
REFMAC
5
refinement
DENZO
datareduction
SCALEPACK
datascaling
CCP4
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: WILD TYPE WITHOUT LIGAND Resolution: 1.2→65.94 Å / Cor.coef. Fo:Fc: 0.985 / Cor.coef. Fo:Fc free: 0.977 / SU B: 0.752 / SU ML: 0.018 / Cross valid method: THROUGHOUT / ESU R: 0.025 / ESU R Free: 0.026 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.13
7056
5 %
RANDOM
Rwork
0.107
-
-
-
obs
0.108
133682
99.3 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK