Data quality metrics extracted from 5pao.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": "432f657d90783eededb88334a3b68fb1",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 95.17,
    "b": 95.17,
    "c": 116.83,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00080],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [47.58,1.400],
    "number_observations": 876581,
    "number_observations_unique": 105474,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "R(meas)",
        "value": 0.057
      },
      {
        "type": "I/SigI",
        "value": 17.950
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 8.31
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.440,1.400],
      "number_observations": 44665,
      "number_observations_unique": 7723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.362
        },
        {
          "type": "R(meas)",
          "value": 1.501
        },
        {
          "type": "I/SigI",
          "value": 1.130
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.470
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.440],
      "number_observations": 66022,
      "number_observations_unique": 7503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.004
        },
        {
          "type": "R(meas)",
          "value": 1.067
        },
        {
          "type": "I/SigI",
          "value": 2.050
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.751
        }
      ]
    },
    {
      "resolution_limits": [1.520,1.480],
      "number_observations": 63661,
      "number_observations_unique": 7323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.802
        },
        {
          "type": "R(meas)",
          "value": 0.853
        },
        {
          "type": "I/SigI",
          "value": 2.570
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.783
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.520],
      "number_observations": 59605,
      "number_observations_unique": 7116,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.597
        },
        {
          "type": "R(meas)",
          "value": 0.637
        },
        {
          "type": "I/SigI",
          "value": 3.360
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.874
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.570],
      "number_observations": 58824,
      "number_observations_unique": 6878,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.445
        },
        {
          "type": "R(meas)",
          "value": 0.474
        },
        {
          "type": "I/SigI",
          "value": 4.570
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.620],
      "number_observations": 60194,
      "number_observations_unique": 6697,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.320
        },
        {
          "type": "R(meas)",
          "value": 0.339
        },
        {
          "type": "I/SigI",
          "value": 6.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.670],
      "number_observations": 57254,
      "number_observations_unique": 6442,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "R(meas)",
          "value": 0.256
        },
        {
          "type": "I/SigI",
          "value": 8.380
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [1.810,1.740],
      "number_observations": 53748,
      "number_observations_unique": 6201,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "R(meas)",
          "value": 0.190
        },
        {
          "type": "I/SigI",
          "value": 11.160
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [1.890,1.810],
      "number_observations": 50827,
      "number_observations_unique": 5974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 14.690
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.890],
      "number_observations": 49631,
      "number_observations_unique": 5734,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 19.390
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.090,1.980],
      "number_observations": 47680,
      "number_observations_unique": 5443,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 24.650
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.210,2.090],
      "number_observations": 44400,
      "number_observations_unique": 5178,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.072
        },
        {
          "type": "I/SigI",
          "value": 28.640
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.210],
      "number_observations": 39258,
      "number_observations_unique": 4834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 32.420
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.370],
      "number_observations": 37152,
      "number_observations_unique": 4541,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 35.820
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.560],
      "number_observations": 35628,
      "number_observations_unique": 4214,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 40.760
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.800],
      "number_observations": 30591,
      "number_observations_unique": 3809,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 43.430
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.130],
      "number_observations": 25157,
      "number_observations_unique": 3332,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 46.760
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [4.430,3.610],
      "number_observations": 23711,
      "number_observations_unique": 2905,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 51.610
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [6.260,4.430],
      "number_observations": 18056,
      "number_observations_unique": 2283,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 51.010
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [47.58,6.260],
      "number_observations": 10517,
      "number_observations_unique": 1344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 50.990
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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


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