Data quality metrics extracted from 4qr3.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": "49a2b70cb874b3775e17923da4ecf997",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 32.236,
    "b": 47.326,
    "c": 78.903,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97931],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.0750,1.210],
    "number_observations_unique": 56002,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.152
      },
      {
        "type": "I/SigI",
        "value": 4.830
      },
      {
        "type": "Completeness",
        "value": 78.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.280,1.210],
      "number_observations": 3030,
      "number_observations_unique": 2351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.806
        },
        {
          "type": "R(meas)",
          "value": 1.136
        },
        {
          "type": "I/SigI",
          "value": 0.680
        },
        {
          "type": "Completeness",
          "value": 20.300
        }
      ]
    },
    {
      "resolution_limits": [1.370,1.280],
      "number_observations": 10096,
      "number_observations_unique": 6527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.482
        },
        {
          "type": "R(meas)",
          "value": 0.665
        },
        {
          "type": "I/SigI",
          "value": 1.160
        },
        {
          "type": "Completeness",
          "value": 60.600
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.370],
      "number_observations": 19615,
      "number_observations_unique": 9157,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "R(meas)",
          "value": 0.473
        },
        {
          "type": "I/SigI",
          "value": 1.940
        },
        {
          "type": "Completeness",
          "value": 90.600
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.480],
      "number_observations": 31846,
      "number_observations_unique": 9135,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.306
        },
        {
          "type": "R(meas)",
          "value": 0.364
        },
        {
          "type": "I/SigI",
          "value": 3.690
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [1.810,1.620],
      "number_observations": 31487,
      "number_observations_unique": 8367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "R(meas)",
          "value": 0.238
        },
        {
          "type": "I/SigI",
          "value": 4.940
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.810],
      "number_observations": 28014,
      "number_observations_unique": 7411,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "R(meas)",
          "value": 0.187
        },
        {
          "type": "I/SigI",
          "value": 6.800
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.090],
      "number_observations": 23341,
      "number_observations_unique": 6241,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 8.510
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [3.580,2.550],
      "number_observations": 15822,
      "number_observations_unique": 4285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 9.350
        },
        {
          "type": "Completeness",
          "value": 88.000
        }
      ]
    },
    {
      "resolution_limits": [19.0750,3.580],
      "number_observations": 9108,
      "number_observations_unique": 2528,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "I/SigI",
          "value": 9.900
        },
        {
          "type": "Completeness",
          "value": 92.200
        }
      ]
    }
  ]

}
  

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


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