Data quality metrics extracted from 4i7q.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": "3ba5feecd17a84a43a378cdc325affcf",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 48.57,
    "b": 75.31,
    "c": 52.65,
    "alpha": 90.00,
    "beta": 93.28,
    "gamma": 90.00
  },
  "wavelengths": [1.11600],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [48.491,1.580],
    "number_observations_unique": 50444,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 12.640
      },
      {
        "type": "Completeness",
        "value": 97.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.670,1.580],
      "number_observations": 19438,
      "number_observations_unique": 7848,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.307
        },
        {
          "type": "I/SigI",
          "value": 3.100
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.670],
      "number_observations": 18759,
      "number_observations_unique": 7530,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "I/SigI",
          "value": 4.460
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.780],
      "number_observations": 16014,
      "number_observations_unique": 6386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 6.320
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.900],
      "number_observations": 14295,
      "number_observations_unique": 5687,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 9.010
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.040],
      "number_observations": 13328,
      "number_observations_unique": 5268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 13.410
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.220],
      "number_observations": 12948,
      "number_observations_unique": 5124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 17.380
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.480],
      "number_observations": 11531,
      "number_observations_unique": 4548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 20.800
        },
        {
          "type": "Completeness",
          "value": 95.300
        }
      ]
    },
    {
      "resolution_limits": [3.510,2.870],
      "number_observations": 9267,
      "number_observations_unique": 3711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 24.890
        },
        {
          "type": "Completeness",
          "value": 93.800
        }
      ]
    },
    {
      "resolution_limits": [4.960,3.510],
      "number_observations": 7336,
      "number_observations_unique": 2807,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 32.540
        },
        {
          "type": "Completeness",
          "value": 91.100
        }
      ]
    },
    {
      "resolution_limits": [10.000,4.960],
      "number_observations": 3592,
      "number_observations_unique": 1351,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 32.490
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    },
    {
      "resolution_limits": [48.491,10.000],
      "number_observations": 464,
      "number_observations_unique": 184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 34.830
        },
        {
          "type": "Completeness",
          "value": 83.600
        }
      ]
    }
  ]

}
  

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


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