Data quality metrics extracted from 4q6k.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": "61e4e5d8db6e65979a000904ee765f84",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 95.892,
    "b": 124.337,
    "c": 107.707,
    "alpha": 90.00,
    "beta": 91.61,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97939],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.778,1.90],
    "number_observations_unique": 196803,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 8.340
      },
      {
        "type": "Completeness",
        "value": 97.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.970,1.900],
      "number_observations": 62456,
      "number_observations_unique": 38819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.413
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.970],
      "number_observations": 63490,
      "number_observations_unique": 39355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.050],
      "number_observations": 60564,
      "number_observations_unique": 37474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 3.2
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.140],
      "number_observations": 61513,
      "number_observations_unique": 37964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.250],
      "number_observations": 62984,
      "number_observations_unique": 38745,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 4.9
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.390],
      "number_observations": 64989,
      "number_observations_unique": 39887,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.580],
      "number_observations": 63059,
      "number_observations_unique": 38555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 8.1
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [3.250,2.840],
      "number_observations": 62021,
      "number_observations_unique": 37896,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 12.4
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [4.080,3.250],
      "number_observations": 60216,
      "number_observations_unique": 36733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 18.6
        },
        {
          "type": "Completeness",
          "value": 94.900
        }
      ]
    },
    {
      "resolution_limits": [29.778,4.080],
      "number_observations": 61295,
      "number_observations_unique": 37051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 22.6
        },
        {
          "type": "Completeness",
          "value": 93.400
        }
      ]
    }
  ]

}
  

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


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