Mass: 18.015 Da / Num. of mol.: 331 / Source method: isolated from a natural source / Formula: H2O
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Details
Nonpolymer details
IRON/SULFUR CLUSTER (FS4): THE PROXIMAL CLUSTER A 286 IS PARTLY OXIDISED TO FE4 S3 O3 SULFOBETAINE ...IRON/SULFUR CLUSTER (FS4): THE PROXIMAL CLUSTER A 286 IS PARTLY OXIDISED TO FE4 S3 O3 SULFOBETAINE 3-12 (SBY): PARTIAL ALIPHATIC CHAINS ONLY PERSULFURATED SELENOCYSTEINE (SEC): RESIDUE B 489 IS PARTLY A PERSULFURATED SELENOCYSTEINE SELENOCYSTEINE (SEC): RESIDUE B 489 IS PARTLY A SELENOCYSTEINE BIS-(MU-2-OXO), [(MU-3--SULFIDO)-BIS(MU-2--SULFIDO)-TRIS(CYS-S)-TRI-IRON] (AQUA)(GLU-O)IRON(II) (FSX): THIS IS A PARTLY OXIDISED FE4S4 CLUSTER
Sequence details
SOLUBLE FORM OF THE ENZYME - THE FIRST 12 RESIDUES ARE NOT PRESENT IN THE MATURE PROTEIN
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.1 Å3/Da / Density % sol: 41 % / Description: NONE
Crystal grow
pH: 8.5 Details: 1.5 UL OF RESERVOIR SOLUTION CONTAINING 20% POLYETHYLENE GLYCOL (PEG) 1500, 0.1 M TRIS-HCL, PH 8.5 AND AN EQUAL VOLUME OF A SOLUTION COMPOSED OF 10 MG/ML OF PROTEIN IN 10 MM TRIS-HCL BUFFER AT PH 7.6
Resolution: 2.04→19.78 Å / Num. obs: 44609 / % possible obs: 97.8 % / Observed criterion σ(I): -3 / Redundancy: 5.1 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 17.6
Reflection shell
Resolution: 2.04→2.09 Å / Redundancy: 2.4 % / Rmerge(I) obs: 0.22 / Mean I/σ(I) obs: 4.7 / % possible all: 73.5
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0088
refinement
XDS
datareduction
XDS
datascaling
SHELXCD
phasing
SHELXE
phasing
Refinement
Method to determine structure: MAD Starting model: NONE Resolution: 2.04→65.36 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.938 / SU B: 9.187 / SU ML: 0.114 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.183 / ESU R Free: 0.162 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES ARE RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20097
2223
5 %
RANDOM
Rwork
0.14409
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obs
0.147
42026
97.58 %
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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