Mass: 18.015 Da / Num. of mol.: 422 / 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: 1.8 Å3/Da / Density % sol: 33 %
Crystal grow
Method: vapor diffusion, hanging drop / pH: 5.2 Details: CRYSTALS OF PEL10ACM WERE GROWN BY VAPOUR-PHASEDIFFUSION USING THE HANGING-DROP METHOD WITH SCREENING AS DESCRIBED BY BRZOZOWSKI & WALTON (2001 [[BRZOZOWSKI, A.M. & WALTON, J.(2001). J. APPL. ...Details: CRYSTALS OF PEL10ACM WERE GROWN BY VAPOUR-PHASEDIFFUSION USING THE HANGING-DROP METHOD WITH SCREENING AS DESCRIBED BY BRZOZOWSKI & WALTON (2001 [[BRZOZOWSKI, A.M. & WALTON, J.(2001). J. APPL. CRYST. 34, 97-101.]] ). THE PROTEIN CONCENTRATION WAS 30 MG ML-1 IN NA MES BUFFER PH 5.2 CONTAINING KSCN AT A CONCENTRATION OF 200 MM. THE PRECIPITANT WAS 20%(W/V) MONOMETHYL POLYETHYLENEGLYCOL 2000. THESE CONDITIONS FOR THE NATIVE P21 CRYSTALS WERE MODIFIED BY ADDING 25MM CACL2, WHICH RESULTED IN CRYSTALS BELONGING TO SPACE GROUP P21212
Crystal grow
*PLUS
Temperature: 291 K / Method: vapor diffusion, hanging drop Details: Charnock, S.J., (2001) Acta Crystallogr., D57, 1141.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.87 Å / Relative weight: 1
Reflection
Resolution: 1.5→50 Å / Num. obs: 45240 / % possible obs: 99.1 % / Redundancy: 4.2 % / Rmerge(I) obs: 0.062 / Net I/σ(I): 21.5
Reflection shell
Resolution: 1.5→1.53 Å / Redundancy: 4.1 % / Rmerge(I) obs: 0.311 / Mean I/σ(I) obs: 4.5 / % possible all: 98.6
Reflection
*PLUS
Lowest resolution: 50 Å
-
Processing
Software
Name
Version
Classification
REFMAC
5.1.08
refinement
DENZO
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: OTHER / Resolution: 1.5→53.45 Å / Cor.coef. Fo:Fc: 0.975 / Cor.coef. Fo:Fc free: 0.968 / SU B: 0.959 / SU ML: 0.037 / Cross valid method: THROUGHOUT / ESU R: 0.085 / ESU R Free: 0.063 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.157
2286
5.1 %
RANDOM
Rwork
0.129
-
-
-
obs
0.131
42920
99.2 %
-
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