Data quality metrics extracted from 5pa8.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": "95dd21773306bca91687abd39a49b2ff",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 95.239,
    "b": 95.239,
    "c": 116.562,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.980],
    "number_observations": 1156773,
    "number_observations_unique": 37912,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.125
      },
      {
        "type": "I/SigI",
        "value": 7.400
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 30.500
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.050,1.980],
      "number_observations_unique": 3555,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.821
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "Redundancy",
          "value": 17.000
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.050],
      "number_observations_unique": 3744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.640
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 29.000
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.130],
      "number_observations_unique": 3744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.477
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 31.500
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.230],
      "number_observations_unique": 3745,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 31.900
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.350],
      "number_observations_unique": 3763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 32.200
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.490],
      "number_observations_unique": 3785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 32.600
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.690],
      "number_observations_unique": 3793,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 32.800
        }
      ]
    },
    {
      "resolution_limits": [3.390,2.960],
      "number_observations_unique": 3822,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 33.000
        }
      ]
    },
    {
      "resolution_limits": [4.260,3.390],
      "number_observations_unique": 3872,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 32.900
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.260],
      "number_observations_unique": 4089,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 31.400
        }
      ]
    }
  ]

}
  

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


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