Data quality metrics extracted from 4ds5.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": "987e3f6e075a90c0d36faeb0b22de01a",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 93.88,
    "b": 108.86,
    "c": 150.96,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.11590],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100,1.680],
    "number_observations_unique": 157642,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 21.080
      },
      {
        "type": "Completeness",
        "value": 89.600
      },
      {
        "type": "Redundancy",
        "value": 9.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.780,1.680],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.466
        },
        {
          "type": "I/SigI",
          "value": 4.150
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.780],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.449
        },
        {
          "type": "I/SigI",
          "value": 6.830
        },
        {
          "type": "Completeness",
          "value": 91.200
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.900],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "I/SigI",
          "value": 13.120
        },
        {
          "type": "Completeness",
          "value": 64.100
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.050],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 18.770
        },
        {
          "type": "Completeness",
          "value": 87.100
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.250],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 26.460
        },
        {
          "type": "Completeness",
          "value": 86.100
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.520],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 32.330
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.550,2.900],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 37.670
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [5.020,3.550],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 40.620
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [100,5.020],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 46.070
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    }
  ]

}
  

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


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