Data quality metrics extracted from 9n31.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": "c3983c63a5204b43f93bb8e68e277f81",
  "space_group_name": "P -1",
  "unit_cell": {
    "a": 23.72,
    "b": 7.36,
    "c": 9.24,
    "alpha": 91.193,
    "beta": 90.619,
    "gamma": 98.086
  },
  "wavelengths": [0.97933],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [23.482,1.1],
    "number_observations_unique": 2243,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.169
      },
      {
        "type": "R(meas)",
        "value": 0.2
      },
      {
        "type": "I/SigI",
        "value": 4.84
      },
      {
        "type": "Completeness",
        "value": 89.4
      },
      {
        "type": "Redundancy",
        "value": 3.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.98
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.13,1.10],
      "number_observations_unique": 94,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.39
        },
        {
          "type": "R(meas)",
          "value": 0.49
        },
        {
          "type": "CC(1/2)",
          "value": 0.843
        }
      ]
    },
    {
      "resolution_limits": [1.16,1.13],
      "number_observations_unique": 159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "R(meas)",
          "value": 0.492
        },
        {
          "type": "CC(1/2)",
          "value": 0.92
        }
      ]
    },
    {
      "resolution_limits": [1.2,1.16],
      "number_observations_unique": 152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "R(meas)",
          "value": 0.347
        },
        {
          "type": "CC(1/2)",
          "value": 0.93
        }
      ]
    },
    {
      "resolution_limits": [1.23,1.20],
      "number_observations_unique": 156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.592
        },
        {
          "type": "R(meas)",
          "value": 0.692
        },
        {
          "type": "CC(1/2)",
          "value": 0.886
        }
      ]
    },
    {
      "resolution_limits": [1.27,1.23],
      "number_observations_unique": 137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.563
        },
        {
          "type": "R(meas)",
          "value": 0.652
        },
        {
          "type": "CC(1/2)",
          "value": 0.894
        }
      ]
    },
    {
      "resolution_limits": [1.32,1.27],
      "number_observations_unique": 156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.389
        },
        {
          "type": "R(meas)",
          "value": 0.454
        },
        {
          "type": "CC(1/2)",
          "value": 0.948
        }
      ]
    },
    {
      "resolution_limits": [1.37,1.32],
      "number_observations_unique": 127,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "R(meas)",
          "value": 0.309
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [1.42,1.37],
      "number_observations_unique": 155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.421
        },
        {
          "type": "R(meas)",
          "value": 0.492
        },
        {
          "type": "CC(1/2)",
          "value": 0.918
        }
      ]
    },
    {
      "resolution_limits": [1.49,1.42],
      "number_observations_unique": 140,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "R(meas)",
          "value": 0.382
        },
        {
          "type": "CC(1/2)",
          "value": 0.913
        }
      ]
    },
    {
      "resolution_limits": [1.56,1.49],
      "number_observations_unique": 117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.299
        },
        {
          "type": "R(meas)",
          "value": 0.346
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [1.64,1.56],
      "number_observations_unique": 117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "R(meas)",
          "value": 0.24
        },
        {
          "type": "CC(1/2)",
          "value": 0.973
        }
      ]
    },
    {
      "resolution_limits": [1.74,1.64],
      "number_observations_unique": 120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "R(meas)",
          "value": 0.24
        },
        {
          "type": "CC(1/2)",
          "value": 0.96
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.74],
      "number_observations_unique": 118,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.206
        },
        {
          "type": "CC(1/2)",
          "value": 0.94
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.86],
      "number_observations_unique": 96,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "R(meas)",
          "value": 0.197
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [2.2,2.01],
      "number_observations_unique": 90,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "CC(1/2)",
          "value": 0.98
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.20],
      "number_observations_unique": 96,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.155
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.46],
      "number_observations_unique": 69,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [3.48,2.85],
      "number_observations_unique": 67,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.15
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [4.93,3.48],
      "number_observations_unique": 49,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.15
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [23.482,4.93],
      "number_observations_unique": 28,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.1
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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