Data quality metrics extracted from 3sst.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": "a1211ea6831851343f2cef7db426131c",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 51.494,
    "b": 62.688,
    "c": 69.764,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [41.43,1.403],
    "number_observations_unique": 39190,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 13.3
      },
      {
        "type": "Completeness",
        "value": 87.4
      },
      {
        "type": "Redundancy",
        "value": 4.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.420,1.400],
      "number_observations_unique": 1912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.490
        },
        {
          "type": "Completeness",
          "value": 86.500
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [1.450,1.420],
      "number_observations_unique": 1959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.496
        },
        {
          "type": "Completeness",
          "value": 89.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.450],
      "number_observations_unique": 1979,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.420
        },
        {
          "type": "Completeness",
          "value": 89.300
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [1.510,1.480],
      "number_observations_unique": 1974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.387
        },
        {
          "type": "Completeness",
          "value": 89.600
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [1.540,1.510],
      "number_observations_unique": 1984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "Completeness",
          "value": 90.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.540],
      "number_observations_unique": 1964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.344
        },
        {
          "type": "Completeness",
          "value": 89.300
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.580],
      "number_observations_unique": 1994,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 88.700
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [1.660,1.620],
      "number_observations_unique": 1961,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "Completeness",
          "value": 88.800
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [1.710,1.660],
      "number_observations_unique": 1981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 89.700
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [1.760,1.710],
      "number_observations_unique": 2016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "Completeness",
          "value": 90.300
        },
        {
          "type": "Redundancy",
          "value": 5.000
        }
      ]
    },
    {
      "resolution_limits": [1.830,1.760],
      "number_observations_unique": 2013,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "Completeness",
          "value": 90.200
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.830],
      "number_observations_unique": 1993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "Completeness",
          "value": 89.600
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.900],
      "number_observations_unique": 1990,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 89.200
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.990],
      "number_observations_unique": 1981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 88.800
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.090],
      "number_observations_unique": 1989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 88.200
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.220],
      "number_observations_unique": 1940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 86.600
        },
        {
          "type": "Redundancy",
          "value": 5.200
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.390],
      "number_observations_unique": 1935,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 85.700
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.630],
      "number_observations_unique": 1921,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 83.700
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.020],
      "number_observations_unique": 1865,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 81.100
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [50.000,3.800],
      "number_observations_unique": 1839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 75.100
        },
        {
          "type": "Redundancy",
          "value": 5.100
        }
      ]
    }
  ]

}
  

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


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