Data quality metrics extracted from 4x4a.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": "8a2bad8b1d392c04829b5e93619f5ce4",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 99.257,
    "b": 99.257,
    "c": 130.599,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.000,1.710],
    "number_observations": 201356,
    "number_observations_unique": 48126,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 20.000
      },
      {
        "type": "Completeness",
        "value": 92.900
      },
      {
        "type": "Redundancy",
        "value": 4.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.740,1.710],
      "number_observations_unique": 1358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.421
        },
        {
          "type": "Completeness",
          "value": 53.000
        },
        {
          "type": "Redundancy",
          "value": 2.400
        }
      ]
    },
    {
      "resolution_limits": [1.770,1.740],
      "number_observations_unique": 1599,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.432
        },
        {
          "type": "Completeness",
          "value": 61.900
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [1.810,1.770],
      "number_observations_unique": 1842,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.351
        },
        {
          "type": "Completeness",
          "value": 71.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.810],
      "number_observations_unique": 2104,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.303
        },
        {
          "type": "Completeness",
          "value": 81.000
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.840],
      "number_observations_unique": 2383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "Completeness",
          "value": 92.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.880],
      "number_observations_unique": 2595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 2613,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.970],
      "number_observations_unique": 2579,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [2.090,2.030],
      "number_observations_unique": 2561,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.300
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.090],
      "number_observations_unique": 2624,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.150],
      "number_observations_unique": 2559,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.230],
      "number_observations_unique": 2634,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.320],
      "number_observations_unique": 2590,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.430],
      "number_observations_unique": 2570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.550],
      "number_observations_unique": 2571,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.710],
      "number_observations_unique": 2622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [3.220,2.920],
      "number_observations_unique": 2598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.220],
      "number_observations_unique": 2561,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [4.640,3.680],
      "number_observations_unique": 2595,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [45.000,4.640],
      "number_observations_unique": 2568,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    }
  ]

}
  

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


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