Data quality metrics extracted from 4jqt.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": "ca45a79077af7c4b46feed6c8d037a51",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 85.554,
    "b": 87.648,
    "c": 141.824,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91840,0.97949,0.97927],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.216,2.49],
    "number_observations_unique": 37924,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.113
      },
      {
        "type": "I/SigI",
        "value": 9.700
      },
      {
        "type": "Completeness",
        "value": 97.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.580,2.490],
      "number_observations": 13828,
      "number_observations_unique": 7022,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.567
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.580],
      "number_observations": 13457,
      "number_observations_unique": 6818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.502
        },
        {
          "type": "I/SigI",
          "value": 2.5
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.680],
      "number_observations": 13730,
      "number_observations_unique": 6949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.465
        },
        {
          "type": "I/SigI",
          "value": 3.1
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [2.950,2.800],
      "number_observations": 14204,
      "number_observations_unique": 7207,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.349
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.950],
      "number_observations": 14335,
      "number_observations_unique": 7271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.140],
      "number_observations": 13762,
      "number_observations_unique": 6982,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 8.9
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [3.710,3.380],
      "number_observations": 13546,
      "number_observations_unique": 6887,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 13.0
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [4.250,3.710],
      "number_observations": 14017,
      "number_observations_unique": 7151,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 16.1
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [5.330,4.250],
      "number_observations": 13516,
      "number_observations_unique": 6972,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 19.2
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [29.216,5.330],
      "number_observations": 14208,
      "number_observations_unique": 7135,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 21.9
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    }
  ]

}
  

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


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