Data quality metrics extracted from 4pls.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": "f62011730e78271a0f5d097a00225d22",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 63.87,
    "b": 95.86,
    "c": 177.07,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.27,2.350],
    "number_observations": 242625,
    "number_observations_unique": 45974,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "R(meas)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 16.000
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 5.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.400,2.350],
      "number_observations": 12876,
      "number_observations_unique": 2756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.551
        },
        {
          "type": "R(meas)",
          "value": 0.620
        },
        {
          "type": "I/SigI",
          "value": 2.980
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.400],
      "number_observations": 24122,
      "number_observations_unique": 4858,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.472
        },
        {
          "type": "R(meas)",
          "value": 0.527
        },
        {
          "type": "I/SigI",
          "value": 3.670
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.500],
      "number_observations": 40911,
      "number_observations_unique": 7765,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.367
        },
        {
          "type": "R(meas)",
          "value": 0.407
        },
        {
          "type": "I/SigI",
          "value": 4.890
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.700],
      "number_observations": 41545,
      "number_observations_unique": 8138,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "R(meas)",
          "value": 0.246
        },
        {
          "type": "I/SigI",
          "value": 7.660
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.000],
      "number_observations": 71970,
      "number_observations_unique": 12801,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 18.680
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [7.000,4.000],
      "number_observations": 40769,
      "number_observations_unique": 7756,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 33.920
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [46.27,7.000],
      "number_observations": 10432,
      "number_observations_unique": 1900,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.023
        },
        {
          "type": "I/SigI",
          "value": 56.450
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    }
  ]

}
  

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


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