Resolution: 1.8→48.92 Å / Num. obs: 85995 / % possible obs: 100 % / Redundancy: 12.2 % / Biso Wilson estimate: 31.3 Å2 / Rsym value: 0.088 / Net I/σ(I): 22.6
Reflection shell
Resolution: 1.8→1.85 Å / Redundancy: 6.6 % / Mean I/σ(I) obs: 3 / Num. unique all: 6342 / Rsym value: 0.41 / % possible all: 99.9
-
Processing
Software
Name
Version
Classification
MOSFLM
datareduction
SCALA
4.2)
datascaling
SOLVE
phasing
REFMAC
(5.2.0005)
refinement
CCP4
(SCALA)
datascaling
Refinement
Method to determine structure: MAD / Resolution: 1.8→48.92 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.959 / SU B: 4.309 / SU ML: 0.066 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.098 / ESU R Free: 0.098 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. REGIONS A316-324 AND B316-324 HAVE BEEN MODELED WITH ALTERNATE MAIN CHAIN CONFORMATIONS. DIFFERENCE DENSITY PRESENT IN THIS AREA IS LIKELY ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. REGIONS A316-324 AND B316-324 HAVE BEEN MODELED WITH ALTERNATE MAIN CHAIN CONFORMATIONS. DIFFERENCE DENSITY PRESENT IN THIS AREA IS LIKELY DUE TO DISORDERED SOLVENT AND OTHER TRANSIENT STATES OF THE CHAIN. A356 AND B353-357 HAVE BEEN MODELED AT 0.5 OCCUPANCY SINCE THE SIDE CHAIN OF 356 FROM EACH CHAIN WOULD CLASH WITH THE MAIN CHAIN CONFORMATION A OF A/B320. THE DENSITY FOR THE LOOP IS WEAK AND THERE IS EVIDENCE FOR A SECOND CONFORMATION, BUT IT IS NOT POSSIBLE TO BUILD THIS SECOND CONFORMATION.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18104
4306
5 %
RANDOM
Rwork
0.14687
-
-
-
obs
0.14858
81663
99.87 %
-
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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