Data quality metrics extracted from 4ds4.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": "ce8a6807872ee247c02a41b231333ed6",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 93.79,
    "b": 108.77,
    "c": 150.71,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.11580],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100,1.680],
    "number_observations_unique": 159378,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.067
      },
      {
        "type": "I/SigI",
        "value": 21.410
      },
      {
        "type": "Completeness",
        "value": 90.900
      },
      {
        "type": "Redundancy",
        "value": 10.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.780,1.680],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.480
        },
        {
          "type": "I/SigI",
          "value": 3.950
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.780],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.297
        },
        {
          "type": "I/SigI",
          "value": 6.320
        },
        {
          "type": "Completeness",
          "value": 85.600
        }
      ]
    },
    {
      "resolution_limits": [2.060,1.910],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "I/SigI",
          "value": 12.500
        },
        {
          "type": "Completeness",
          "value": 75.800
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.060],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "I/SigI",
          "value": 17.950
        },
        {
          "type": "Completeness",
          "value": 89.400
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.250],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 25.730
        },
        {
          "type": "Completeness",
          "value": 89.500
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.520],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 32.780
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.560,2.910],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "I/SigI",
          "value": 39.830
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.010,3.560],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 44.570
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [100,5.010],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 49.340
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    }
  ]

}
  

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


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