Resolution: 1.8→48.66 Å / Num. all: 97122 / Num. obs: 97122 / % possible obs: 87.6 % / Redundancy: 4.1 % / Biso Wilson estimate: 29.14 Å2 / Rsym value: 0.038 / Net I/σ(I): 20.2
Reflection shell
Resolution: 1.8→1.85 Å / Redundancy: 3.2 % / Mean I/σ(I) obs: 4.3 / Num. unique all: 4897 / Rsym value: 0.273 / % possible all: 59.7
Reflection
*PLUS
Highest resolution: 1.8 Å / Lowest resolution: 48.8 Å / Num. measured all: 400214 / Rmerge(I) obs: 0.038
Reflection shell
*PLUS
% possible obs: 69.7 % / Rmerge(I) obs: 0.273 / Mean I/σ(I) obs: 2.6
-
Processing
Software
Name
Version
Classification
MOSFLM
datareduction
SCALA
datascaling
MLPHARE
phasing
SOLVE
phasing
RESOLVE
modelbuilding
REFMAC
5.1.9999
refinement
CCP4
(SCALA)
datascaling
RESOLVE
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.8→48.66 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.946 / SU B: 4.252 / SU ML: 0.069 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: ISOTROPIC / Cross valid method: THROUGHOUT / ESU R: 0.125 / ESU R Free: 0.121 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: 1. THE STRAND-TURN-HELIX OF RESIDUES 102-126 IS FULLY ORDERED ONLY IN CHAIN A; WHAT IS INTERPRETABLE (VARIABLY) IN THE OTHER CHAINS DOES NOT OBEY NCS. IN PARTICULAR, STRONG DENSITY IS ...Details: 1. THE STRAND-TURN-HELIX OF RESIDUES 102-126 IS FULLY ORDERED ONLY IN CHAIN A; WHAT IS INTERPRETABLE (VARIABLY) IN THE OTHER CHAINS DOES NOT OBEY NCS. IN PARTICULAR, STRONG DENSITY IS VISIBLE AROUND THE ESTIMATED (BY NCS) RESIDUES C112-126 AND D109-118, BUT IS TOO AMBIGUOUS FOR INTERPRETATION. 2. DIFFERENCE DENSITY AROUND 83-85 IN CHAINS BCD INDICATE DISORDER, PRESUMABLY RELATED TO THE DISORDER OF ADJACENT RESIDUES 102-126 (POINT 1). 3. RESIDUES C60-61 DISOBEY NCS, BUT DIFFERENCE DENSITY INDICATES SUPERIMPOSED PRESENCE OF CONFORMATION FROM CHAINS ABD. LIKEWISE, DIFFERENCE DENSITY AT D60-61 INDICATES PRESENCE OF C CONFORMATION. NEITHER DENSITY WAS CLEAR ENOUGH TO BE MODELED AS ALTERNATIVE CONFORMATIONS. 4. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19807
4874
5 %
RANDOM
Rwork
0.15738
-
-
-
obs
0.15938
92219
87.24 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
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