Data quality metrics extracted from 4gun.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": "7fea75baeb0a11b130bdb1fcfc4b7ff0",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 129.33,
    "b": 73.80,
    "c": 134.29,
    "alpha": 90.0,
    "beta": 109.3,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [53.02,1.940],
    "number_observations_unique": 314901,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 9.940
      },
      {
        "type": "Completeness",
        "value": 91.300
      },
      {
        "type": "Redundancy",
        "value": 3.83
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.990,1.940],
      "number_observations": 45947,
      "number_observations_unique": 16471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.295
        },
        {
          "type": "I/SigI",
          "value": 3.210
        },
        {
          "type": "Completeness",
          "value": 64.400
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.990],
      "number_observations": 84719,
      "number_observations_unique": 22279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.267
        },
        {
          "type": "I/SigI",
          "value": 4.440
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.050],
      "number_observations": 88265,
      "number_observations_unique": 22218,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "I/SigI",
          "value": 5.260
        },
        {
          "type": "Completeness",
          "value": 91.900
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "number_observations": 86309,
      "number_observations_unique": 21710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.193
        },
        {
          "type": "I/SigI",
          "value": 6.040
        },
        {
          "type": "Completeness",
          "value": 92.300
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.170],
      "number_observations": 79179,
      "number_observations_unique": 20081,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "I/SigI",
          "value": 5.900
        },
        {
          "type": "Completeness",
          "value": 88.200
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.240],
      "number_observations": 74972,
      "number_observations_unique": 19494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "I/SigI",
          "value": 7.720
        },
        {
          "type": "Completeness",
          "value": 88.400
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.320],
      "number_observations": 78700,
      "number_observations_unique": 19825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 7.130
        },
        {
          "type": "Completeness",
          "value": 93.600
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.410],
      "number_observations": 76139,
      "number_observations_unique": 19234,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 8.260
        },
        {
          "type": "Completeness",
          "value": 93.900
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.510],
      "number_observations": 73260,
      "number_observations_unique": 18543,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 8.670
        },
        {
          "type": "Completeness",
          "value": 94.300
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.620],
      "number_observations": 70081,
      "number_observations_unique": 17762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 9.280
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.750],
      "number_observations": 66423,
      "number_observations_unique": 16935,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "I/SigI",
          "value": 11.240
        },
        {
          "type": "Completeness",
          "value": 95.200
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.900],
      "number_observations": 63198,
      "number_observations_unique": 16176,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 12.400
        },
        {
          "type": "Completeness",
          "value": 95.500
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.070],
      "number_observations": 58417,
      "number_observations_unique": 15108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 14.050
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.290],
      "number_observations": 54618,
      "number_observations_unique": 14239,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 15.560
        },
        {
          "type": "Completeness",
          "value": 96.200
        }
      ]
    },
    {
      "resolution_limits": [3.890,3.550],
      "number_observations": 47648,
      "number_observations_unique": 12772,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 17.170
        },
        {
          "type": "Completeness",
          "value": 94.200
        }
      ]
    },
    {
      "resolution_limits": [4.350,3.890],
      "number_observations": 44908,
      "number_observations_unique": 11929,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 18.890
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [5.020,4.350],
      "number_observations": 39419,
      "number_observations_unique": 10468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 19.130
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [6.150,5.020],
      "number_observations": 34151,
      "number_observations_unique": 8981,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 17.160
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [8.690,6.150],
      "number_observations": 26057,
      "number_observations_unique": 6902,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 18.310
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [53.02,8.690],
      "number_observations": 13813,
      "number_observations_unique": 3774,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 22.200
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    }
  ]

}
  

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


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