Data quality metrics extracted from 5hot.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": "dc2268e5e552c502f68a5e4a31e18609",
  "space_group_name": "P 61 2 2",
  "unit_cell": {
    "a": 107.06,
    "b": 107.06,
    "c": 243.49,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.00,4.340],
    "number_observations": 27646,
    "number_observations_unique": 5518,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "R(meas)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 17.480
      },
      {
        "type": "Completeness",
        "value": 90.700
      },
      {
        "type": "Redundancy",
        "value": 5.01
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [4.450,4.340],
      "number_observations": 290,
      "number_observations_unique": 69,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.330
        },
        {
          "type": "R(meas)",
          "value": 0.373
        },
        {
          "type": "I/SigI",
          "value": 4.380
        },
        {
          "type": "Completeness",
          "value": 16.100
        }
      ]
    },
    {
      "resolution_limits": [4.570,4.450],
      "number_observations": 1183,
      "number_observations_unique": 235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.433
        },
        {
          "type": "R(meas)",
          "value": 0.485
        },
        {
          "type": "I/SigI",
          "value": 4.300
        },
        {
          "type": "Completeness",
          "value": 56.600
        }
      ]
    },
    {
      "resolution_limits": [4.710,4.570],
      "number_observations": 2214,
      "number_observations_unique": 424,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.560
        },
        {
          "type": "R(meas)",
          "value": 0.623
        },
        {
          "type": "I/SigI",
          "value": 3.840
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.850,4.710],
      "number_observations": 2091,
      "number_observations_unique": 394,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.410
        },
        {
          "type": "R(meas)",
          "value": 0.455
        },
        {
          "type": "I/SigI",
          "value": 5.030
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.010,4.850],
      "number_observations": 2018,
      "number_observations_unique": 386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "R(meas)",
          "value": 0.419
        },
        {
          "type": "I/SigI",
          "value": 5.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.190,5.010],
      "number_observations": 2021,
      "number_observations_unique": 387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.285
        },
        {
          "type": "R(meas)",
          "value": 0.318
        },
        {
          "type": "I/SigI",
          "value": 6.660
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.380,5.190],
      "number_observations": 1883,
      "number_observations_unique": 363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.313
        },
        {
          "type": "R(meas)",
          "value": 0.348
        },
        {
          "type": "I/SigI",
          "value": 5.830
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.600,5.380],
      "number_observations": 1831,
      "number_observations_unique": 351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.244
        },
        {
          "type": "R(meas)",
          "value": 0.272
        },
        {
          "type": "I/SigI",
          "value": 7.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.850,5.600],
      "number_observations": 1742,
      "number_observations_unique": 338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.235
        },
        {
          "type": "I/SigI",
          "value": 8.030
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [6.140,5.850],
      "number_observations": 1656,
      "number_observations_unique": 325,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "R(meas)",
          "value": 0.201
        },
        {
          "type": "I/SigI",
          "value": 9.360
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.470,6.140],
      "number_observations": 1621,
      "number_observations_unique": 316,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "R(meas)",
          "value": 0.158
        },
        {
          "type": "I/SigI",
          "value": 11.600
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.860,6.470],
      "number_observations": 1493,
      "number_observations_unique": 300,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 13.400
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [7.330,6.860],
      "number_observations": 1413,
      "number_observations_unique": 279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 18.040
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [7.920,7.330],
      "number_observations": 1312,
      "number_observations_unique": 269,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 26.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [8.680,7.920],
      "number_observations": 1197,
      "number_observations_unique": 246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 39.830
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [9.700,8.680],
      "number_observations": 1077,
      "number_observations_unique": 228,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 53.520
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [11.200,9.700],
      "number_observations": 940,
      "number_observations_unique": 203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 55.450
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [13.720,11.200],
      "number_observations": 744,
      "number_observations_unique": 177,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 55.200
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [19.400,13.720],
      "number_observations": 633,
      "number_observations_unique": 147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 60.800
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [20.0,19.400],
      "number_observations": 287,
      "number_observations_unique": 81,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 57.620
        },
        {
          "type": "Completeness",
          "value": 84.400
        }
      ]
    }
  ]

}
  

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


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