Data quality metrics extracted from 9s9s.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": "01ece309517f8b3fd499e4b49a574e18",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 87.50,
    "b": 71.76,
    "c": 102.95,
    "alpha": 90.00,
    "beta": 101.73,
    "gamma": 90.00
  },
  "wavelengths": [0.97626],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.905,1.5],
    "number_observations_unique": 197301,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.147
      },
      {
        "type": "R(meas)",
        "value": 0.159
      },
      {
        "type": "I/SigI",
        "value": 8.06
      },
      {
        "type": "Completeness",
        "value": 98.9
      },
      {
        "type": "Redundancy",
        "value": 6.8
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.54,1.50],
      "number_observations_unique": 14662,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.845
        },
        {
          "type": "R(meas)",
          "value": 0.914
        },
        {
          "type": "CC(1/2)",
          "value": 0.188
        }
      ]
    },
    {
      "resolution_limits": [1.58,1.54],
      "number_observations_unique": 14223,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.825
        },
        {
          "type": "R(meas)",
          "value": 0.891
        },
        {
          "type": "CC(1/2)",
          "value": 0.255
        }
      ]
    },
    {
      "resolution_limits": [1.63,1.58],
      "number_observations_unique": 13813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.82
        },
        {
          "type": "R(meas)",
          "value": 0.887
        },
        {
          "type": "CC(1/2)",
          "value": 0.371
        }
      ]
    },
    {
      "resolution_limits": [1.68,1.63],
      "number_observations_unique": 13373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.815
        },
        {
          "type": "R(meas)",
          "value": 0.882
        },
        {
          "type": "CC(1/2)",
          "value": 0.389
        }
      ]
    },
    {
      "resolution_limits": [1.73,1.68],
      "number_observations_unique": 12843,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.767
        },
        {
          "type": "R(meas)",
          "value": 0.832
        },
        {
          "type": "CC(1/2)",
          "value": 0.584
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.73],
      "number_observations_unique": 12267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.691
        },
        {
          "type": "R(meas)",
          "value": 0.752
        },
        {
          "type": "CC(1/2)",
          "value": 0.676
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.79],
      "number_observations_unique": 12194,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.596
        },
        {
          "type": "R(meas)",
          "value": 0.643
        },
        {
          "type": "CC(1/2)",
          "value": 0.785
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.86],
      "number_observations_unique": 11806,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.519
        },
        {
          "type": "R(meas)",
          "value": 0.56
        },
        {
          "type": "CC(1/2)",
          "value": 0.875
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.94],
      "number_observations_unique": 11290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.454
        },
        {
          "type": "R(meas)",
          "value": 0.491
        },
        {
          "type": "CC(1/2)",
          "value": 0.91
        }
      ]
    },
    {
      "resolution_limits": [2.12,2.02],
      "number_observations_unique": 10752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "R(meas)",
          "value": 0.417
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.12],
      "number_observations_unique": 10254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "R(meas)",
          "value": 0.358
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.24],
      "number_observations_unique": 9618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "R(meas)",
          "value": 0.287
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.37],
      "number_observations_unique": 8743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.213
        },
        {
          "type": "R(meas)",
          "value": 0.233
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.54],
      "number_observations_unique": 8572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.0,2.74],
      "number_observations_unique": 7856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.35,3.00],
      "number_observations_unique": 7092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.09
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.87,3.35],
      "number_observations_unique": 6237,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.06
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.74,3.87],
      "number_observations_unique": 5225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.71,4.74],
      "number_observations_unique": 4152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [47.905,6.71],
      "number_observations_unique": 2329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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