Data quality metrics extracted from 3caf.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": "78d4bd3fed1e58ca0e649b92d815beba",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 42.50,
    "b": 79.90,
    "c": 37.29,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [16.760,1.960],
    "number_observations_unique": 9401,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 14.400
      },
      {
        "type": "Completeness",
        "value": 98.100
      },
      {
        "type": "Redundancy",
        "value": 3.390
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.03,1.96],
      "number_observations": 1747,
      "number_observations_unique": 785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.386
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 84.90
        },
        {
          "type": "Redundancy",
          "value": 2.22
        }
      ]
    },
    {
      "resolution_limits": [2.11,2.03],
      "number_observations": 2541,
      "number_observations_unique": 901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.366
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 96.80
        },
        {
          "type": "Redundancy",
          "value": 2.81
        }
      ]
    },
    {
      "resolution_limits": [2.21,2.11],
      "number_observations": 3298,
      "number_observations_unique": 948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.46
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.21],
      "number_observations": 3445,
      "number_observations_unique": 943,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.240
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.63
        }
      ]
    },
    {
      "resolution_limits": [2.47,2.32],
      "number_observations": 3393,
      "number_observations_unique": 935,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.197
        },
        {
          "type": "I/SigI",
          "value": 4.9
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [2.66,2.47],
      "number_observations": 3524,
      "number_observations_unique": 964,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 6.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.63
        }
      ]
    },
    {
      "resolution_limits": [2.92,2.66],
      "number_observations": 3443,
      "number_observations_unique": 938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 9.9
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 3.66
        }
      ]
    },
    {
      "resolution_limits": [3.34,2.92],
      "number_observations": 3535,
      "number_observations_unique": 970,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 15.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.64
        }
      ]
    },
    {
      "resolution_limits": [4.20,3.34],
      "number_observations": 3580,
      "number_observations_unique": 979,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 32.6
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.61
        }
      ]
    },
    {
      "resolution_limits": [16.76,4.20],
      "number_observations": 3587,
      "number_observations_unique": 1038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 51.7
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 3.39
        }
      ]
    }
  ]

}
  

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


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