Data quality metrics extracted from 4q9a.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": "d91826186fa1fdf6b2dc0f41b4200e18",
  "space_group_name": "I 4 2 2",
  "unit_cell": {
    "a": 128.829,
    "b": 128.829,
    "c": 149.650,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97891],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.817,2.86],
    "number_observations_unique": 14845,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.140
      },
      {
        "type": "I/SigI",
        "value": 11.620
      },
      {
        "type": "Completeness",
        "value": 99.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.960,2.860],
      "number_observations": 9416,
      "number_observations_unique": 1417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.763
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.960],
      "number_observations": 9516,
      "number_observations_unique": 1467,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.625
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.220,3.080],
      "number_observations": 9052,
      "number_observations_unique": 1452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.471
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.220],
      "number_observations": 10162,
      "number_observations_unique": 1485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.390],
      "number_observations": 9718,
      "number_observations_unique": 1439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.199
        },
        {
          "type": "I/SigI",
          "value": 8.1
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.600],
      "number_observations": 9958,
      "number_observations_unique": 1497,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 11.3
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.880],
      "number_observations": 8933,
      "number_observations_unique": 1440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 13.7
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [4.870,4.260],
      "number_observations": 10171,
      "number_observations_unique": 1492,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 18.7
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [6.110,4.870],
      "number_observations": 9474,
      "number_observations_unique": 1514,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 18.9
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [48.817,6.110],
      "number_observations": 10051,
      "number_observations_unique": 1636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 28.7
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    }
  ]

}
  

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


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