Data quality metrics extracted from 3l5f.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "e2ab85384b3c4f787ab775cbea8007af",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 86.306,
    "b": 89.034,
    "c": 130.776,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,1.700],
    "number_observations_unique": 110708,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 15.600
      },
      {
        "type": "Completeness",
        "value": 99.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.73,1.70],
      "number_observations_unique": 5353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [1.76,1.73],
      "number_observations_unique": 5453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "Completeness",
          "value": 98.70
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.76],
      "number_observations_unique": 5437,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.79],
      "number_observations_unique": 5447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [1.87,1.83],
      "number_observations_unique": 5494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [1.91,1.87],
      "number_observations_unique": 5454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.91],
      "number_observations_unique": 5489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.96],
      "number_observations_unique": 5486,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.07,2.02],
      "number_observations_unique": 5526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.07],
      "number_observations_unique": 5523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.22,2.14],
      "number_observations_unique": 5537,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.22],
      "number_observations_unique": 5526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.41,2.31],
      "number_observations_unique": 5561,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.41],
      "number_observations_unique": 5564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.70,2.54],
      "number_observations_unique": 5589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.90,2.70],
      "number_observations_unique": 5550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.20,2.90],
      "number_observations_unique": 5622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.66,3.20],
      "number_observations_unique": 5624,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [4.60,3.66],
      "number_observations_unique": 5659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [20.00,4.60],
      "number_observations_unique": 5814,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 98.50
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):