Data quality metrics extracted from 7ii7.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": "248f5e9cab5b385053729bdd47e4560f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.32,
    "b": 72.99,
    "c": 52.83,
    "alpha": 90.00,
    "beta": 109.62,
    "gamma": 90.00
  },
  "wavelengths": [0.91840],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.76,1.21],
    "number_observations": 440005,
    "number_observations_unique": 98368,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1
      },
      {
        "type": "R(meas)",
        "value": 0.113
      },
      {
        "type": "I/SigI",
        "value": 8.56
      },
      {
        "type": "Completeness",
        "value": 99.5
      },
      {
        "type": "CC(1/2)",
        "value": 0.998
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.28,1.21],
      "number_observations": 67796,
      "number_observations_unique": 15722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.436
        },
        {
          "type": "R(meas)",
          "value": 1.638
        },
        {
          "type": "I/SigI",
          "value": 0.86
        },
        {
          "type": "CC(1/2)",
          "value": 0.361
        }
      ]
    },
    {
      "resolution_limits": [1.37,1.28],
      "number_observations": 68217,
      "number_observations_unique": 14889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.084
        },
        {
          "type": "R(meas)",
          "value": 1.226
        },
        {
          "type": "I/SigI",
          "value": 1.24
        },
        {
          "type": "CC(1/2)",
          "value": 0.528
        }
      ]
    },
    {
      "resolution_limits": [1.48,1.37],
      "number_observations": 62429,
      "number_observations_unique": 13890,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.697
        },
        {
          "type": "R(meas)",
          "value": 0.792
        },
        {
          "type": "I/SigI",
          "value": 2.02
        },
        {
          "type": "CC(1/2)",
          "value": 0.71
        }
      ]
    },
    {
      "resolution_limits": [1.62,1.48],
      "number_observations": 55221,
      "number_observations_unique": 12879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.419
        },
        {
          "type": "R(meas)",
          "value": 0.481
        },
        {
          "type": "I/SigI",
          "value": 3.37
        },
        {
          "type": "CC(1/2)",
          "value": 0.845
        }
      ]
    },
    {
      "resolution_limits": [1.81,1.62],
      "number_observations": 52415,
      "number_observations_unique": 11608,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "R(meas)",
          "value": 0.272
        },
        {
          "type": "I/SigI",
          "value": 6.16
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [2.09,1.81],
      "number_observations": 48234,
      "number_observations_unique": 10216,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 12.73
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [2.56,2.09],
      "number_observations": 38566,
      "number_observations_unique": 8664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.07
        },
        {
          "type": "R(meas)",
          "value": 0.08
        },
        {
          "type": "I/SigI",
          "value": 19.43
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [3.62,2.56],
      "number_observations": 29371,
      "number_observations_unique": 6733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.04
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 30.23
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}
  

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


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