Data quality metrics extracted from 4qsj.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": "ca43f0bc703947b584c8bf6085c37d74",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 56.660,
    "b": 57.780,
    "c": 160.077,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.81230],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.112,1.629],
    "number_observations_unique": 57690,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 18.100
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 5.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.79,1.70],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "I/SigI",
          "value": 2.0
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.79],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.252
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.90],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "I/SigI",
          "value": 4.5
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [2.19,2.03],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 6.8
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [2.40,2.19],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 9.4
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.40],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 12.1
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [3.10,2.69],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 16.6
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [3.80,3.10],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 22.7
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [5.38,3.80],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 25.3
        },
        {
          "type": "Completeness",
          "value": 97.70
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [39.11,5.38],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 23.4
        },
        {
          "type": "Completeness",
          "value": 93.10
        },
        {
          "type": "Redundancy",
          "value": 5.00
        }
      ]
    }
  ]

}
  

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


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