Data quality metrics extracted from 9s9v.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.3",
  "uuid": "2f1db641786f75869d314f561641c40d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 89.51,
    "b": 71.94,
    "c": 103.01,
    "alpha": 90.00,
    "beta": 97.31,
    "gamma": 90.00
  },
  "wavelengths": [0.96770],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.936,1.62],
    "number_observations_unique": 163566,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.226
      },
      {
        "type": "R(meas)",
        "value": 0.243
      },
      {
        "type": "I/SigI",
        "value": 6.18
      },
      {
        "type": "Completeness",
        "value": 99.2
      },
      {
        "type": "Redundancy",
        "value": 7.1
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.66,1.62],
      "number_observations_unique": 12192,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.113
        },
        {
          "type": "R(meas)",
          "value": 2.278
        },
        {
          "type": "CC(1/2)",
          "value": 0.116
        }
      ]
    },
    {
      "resolution_limits": [1.71,1.66],
      "number_observations_unique": 11756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.931
        },
        {
          "type": "R(meas)",
          "value": 2.08
        },
        {
          "type": "CC(1/2)",
          "value": 0.178
        }
      ]
    },
    {
      "resolution_limits": [1.76,1.71],
      "number_observations_unique": 11524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.71
        },
        {
          "type": "R(meas)",
          "value": 1.842
        },
        {
          "type": "CC(1/2)",
          "value": 0.259
        }
      ]
    },
    {
      "resolution_limits": [1.81,1.76],
      "number_observations_unique": 11159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.544
        },
        {
          "type": "R(meas)",
          "value": 1.663
        },
        {
          "type": "CC(1/2)",
          "value": 0.375
        }
      ]
    },
    {
      "resolution_limits": [1.87,1.81],
      "number_observations_unique": 10825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.287
        },
        {
          "type": "R(meas)",
          "value": 1.386
        },
        {
          "type": "CC(1/2)",
          "value": 0.5
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.87],
      "number_observations_unique": 10472,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.118
        },
        {
          "type": "R(meas)",
          "value": 1.205
        },
        {
          "type": "CC(1/2)",
          "value": 0.608
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.94],
      "number_observations_unique": 10125,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.947
        },
        {
          "type": "R(meas)",
          "value": 1.021
        },
        {
          "type": "CC(1/2)",
          "value": 0.724
        }
      ]
    },
    {
      "resolution_limits": [2.09,2.01],
      "number_observations_unique": 9752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.775
        },
        {
          "type": "R(meas)",
          "value": 0.836
        },
        {
          "type": "CC(1/2)",
          "value": 0.81
        }
      ]
    },
    {
      "resolution_limits": [2.18,2.09],
      "number_observations_unique": 9351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.632
        },
        {
          "type": "R(meas)",
          "value": 0.682
        },
        {
          "type": "CC(1/2)",
          "value": 0.873
        }
      ]
    },
    {
      "resolution_limits": [2.29,2.18],
      "number_observations_unique": 8862,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.524
        },
        {
          "type": "R(meas)",
          "value": 0.566
        },
        {
          "type": "CC(1/2)",
          "value": 0.917
        }
      ]
    },
    {
      "resolution_limits": [2.41,2.29],
      "number_observations_unique": 8366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.407
        },
        {
          "type": "R(meas)",
          "value": 0.439
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.41],
      "number_observations_unique": 7798,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.346
        },
        {
          "type": "R(meas)",
          "value": 0.374
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.56],
      "number_observations_unique": 7166,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "R(meas)",
          "value": 0.29
        },
        {
          "type": "CC(1/2)",
          "value": 0.969
        }
      ]
    },
    {
      "resolution_limits": [2.96,2.74],
      "number_observations_unique": 6791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.19
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.24,2.96],
      "number_observations_unique": 6500,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "R(meas)",
          "value": 0.151
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.62,3.24],
      "number_observations_unique": 5901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.18,3.62],
      "number_observations_unique": 5213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.12,4.18],
      "number_observations_unique": 4417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [7.24,5.12],
      "number_observations_unique": 3462,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [46.936,7.24],
      "number_observations_unique": 1934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}
  

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


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