Data quality metrics extracted from 3r1a.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": "2e2e095a5600a7dfe493b4ec69de30be",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 134.381,
    "b": 144.549,
    "c": 229.275,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [229.275,3.500],
    "number_observations_unique": 51302,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.156
      },
      {
        "type": "I/SigI",
        "value": 6.500
      },
      {
        "type": "Completeness",
        "value": 90.200
      },
      {
        "type": "Redundancy",
        "value": 3.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.690,3.500],
      "number_observations": 20120,
      "number_observations_unique": 6323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.577
        },
        {
          "type": "I/SigI",
          "value": 1.300
        },
        {
          "type": "Completeness",
          "value": 77.300
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.690],
      "number_observations": 19490,
      "number_observations_unique": 6292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.433
        },
        {
          "type": "I/SigI",
          "value": 1.700
        },
        {
          "type": "Completeness",
          "value": 81.200
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [4.180,3.910],
      "number_observations": 19189,
      "number_observations_unique": 6334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.316
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 86.600
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.180],
      "number_observations": 18657,
      "number_observations_unique": 6210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "I/SigI",
          "value": 3.300
        },
        {
          "type": "Completeness",
          "value": 91.300
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [4.950,4.520],
      "number_observations": 18044,
      "number_observations_unique": 5944,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "I/SigI",
          "value": 4.500
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [5.530,4.950],
      "number_observations": 17248,
      "number_observations_unique": 5502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "I/SigI",
          "value": 4.700
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [6.390,5.530],
      "number_observations": 16390,
      "number_observations_unique": 4997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "I/SigI",
          "value": 4.600
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [7.830,6.390],
      "number_observations": 15418,
      "number_observations_unique": 4334,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 7.900
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [11.070,7.830],
      "number_observations": 12171,
      "number_observations_unique": 3407,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 14.300
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [115.935,11.070],
      "number_observations": 6420,
      "number_observations_unique": 1959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 11.000
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    }
  ]

}
  

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


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