Mass: 18.015 Da / Num. of mol.: 23 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
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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: 3.11 Å3/Da / Density % sol: 60.42 % Description: AN INITIAL SUBSTRUCTURE SOLUTION WAS FOUND USING SHELXD AND SAD PHASES WERE REFINED WITH AUTOSHARP. AN ITERATIVE RESOLVE RUN WAS ABLE TO TRACE ~70% OF THE STRUCTURE. HOWEVER, THE ...Description: AN INITIAL SUBSTRUCTURE SOLUTION WAS FOUND USING SHELXD AND SAD PHASES WERE REFINED WITH AUTOSHARP. AN ITERATIVE RESOLVE RUN WAS ABLE TO TRACE ~70% OF THE STRUCTURE. HOWEVER, THE CONNECTIVITY OF THE RESULTING MODEL WAS POOR. MOLECULAR REPLACEMENT WITH MOLREP USING 3I0Z AS THE SEARCH MODEL PROVIDED A MORE COMPLETE STARTING MODEL FOR SUBSEQUENT MODEL BUILDING AND REFINEMENT.
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 50.00% PEG-200, 0.1M TRIS pH 7.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution: 2.35→77.391 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.932 / Occupancy max: 1 / Occupancy min: 0.37 / SU B: 26.475 / SU ML: 0.284 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.234 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE EXCLUDED FROM AUTOMATIC TLS ASSIGNMENT. 5. A MET-INHIBITION PROTOCOL WAS USED FOR SELENOMETHIONINE INCORPORATION DURING PROTEIN EXPRESSION. THE OCCUPANCY OF THE SE ATOMS IN THE MSE RESIDUES WAS REDUCED TO 0.75 FOR THE REDUCED SCATTERING POWER DUE TO PARTIAL S-MET INCORPORATION. 6. PEG-200 (PG4) FRAGMENTS FROM THE CRYSTALLIZATION SOLUTION ARE MODELED. 7. ASSIGNMENT OF PHOSPHATE ION (PO4) WAS BASED ON ELECTRON DENSITY AND CONSERVATION OF THE BINDING SITE IN 3I0Z AND OTHER HOMOLOG STRUCTURES. 8. THE TLS GROUPS WERE ASSIGNED WITH THE AID OF THE TLSMD SERVER. 9. THE RAMACHANDRAN OUTLIER RESIDUES 16 AND 308 ARE IN POOR DENSITY REGION.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.264
1215
5.1 %
RANDOM
Rwork
0.2278
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obs
0.2297
23616
99.97 %
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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
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