Mass: 18.015 Da / Num. of mol.: 61 / Source method: isolated from a natural source / Formula: H2O
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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: 2.47 Å3/Da / Density % sol: 50.24 %
Crystal grow
Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.8 Details: INHA, ENOYL-ACP REDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS, R5645 AT 10.0 MG/ML (340UM), BATCH NUMBER 1526003A, IN 20MM PIPES PH 7.3, 50 MM NACL, WITH 3.5MM NAD+ (EBSI1606) AND 420UM AN2918 ...Details: INHA, ENOYL-ACP REDUCTASE FROM MYCOBACTERIUM TUBERCULOSIS, R5645 AT 10.0 MG/ML (340UM), BATCH NUMBER 1526003A, IN 20MM PIPES PH 7.3, 50 MM NACL, WITH 3.5MM NAD+ (EBSI1606) AND 420UM AN2918 (EBSI4012) AGAINST OPTIMIZATION SCREEN ACR_PEGISH_AMAC_DMSO_ADA WELL E4: 0.1M ADA/NAOH PH6.8, 12.0% W/V PEG 4,000, 0.25M AMMONIUM ACETATE, AND CRYO-PROTECTED IN 40% MPD WITH 0.1MM OF EACH COMPOUND; CRYSTAL TRACKING ID 249555E4 (BUV9-3), PH 6.80, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K PH range: 6.8
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97872 Å / Relative weight: 1
Reflection
Resolution: 2.5→49.09 Å / Num. obs: 38978 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 9 % / Biso Wilson estimate: 56.44 Å2 / Rmerge(I) obs: 0.059 / Net I/σ(I): 22.82
Reflection shell
Resolution: 2.5→2.56 Å / Rmerge(I) obs: 0.515 / Mean I/σ(I) obs: 4.6 / % possible all: 100
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Processing
Software
Name
Version
Classification
PHASER
phasing
REFMAC
5.8.0049
refinement
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.5→49.09 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.938 / SU B: 17.742 / SU ML: 0.185 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.526 / ESU R Free: 0.255 Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.221
1954
5 %
RANDOM
Rwork
0.192
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obs
0.193
38978
99.93 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å