Data quality metrics extracted from 4xxp.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": "2aee6fea4bb3cf0f95a82913969989e3",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 36.03,
    "b": 49.53,
    "c": 55.31,
    "alpha": 90.00,
    "beta": 95.21,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.600],
    "number_observations": 293026,
    "number_observations_unique": 24420,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "R(meas)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 35.500
      },
      {
        "type": "Completeness",
        "value": 94.800
      },
      {
        "type": "Redundancy",
        "value": 12.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.640,1.600],
      "number_observations": 11808,
      "number_observations_unique": 1586,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "R(meas)",
          "value": 0.225
        },
        {
          "type": "I/SigI",
          "value": 8.040
        },
        {
          "type": "Completeness",
          "value": 83.500
        },
        {
          "type": "Redundancy",
          "value": 7.4
        }
      ]
    },
    {
      "resolution_limits": [1.690,1.640],
      "number_observations": 14179,
      "number_observations_unique": 1570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.191
        },
        {
          "type": "I/SigI",
          "value": 10.310
        },
        {
          "type": "Completeness",
          "value": 85.500
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.690],
      "number_observations": 14183,
      "number_observations_unique": 1557,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 11.460
        },
        {
          "type": "Completeness",
          "value": 87.300
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.740],
      "number_observations": 14583,
      "number_observations_unique": 1576,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.138
        },
        {
          "type": "I/SigI",
          "value": 13.960
        },
        {
          "type": "Completeness",
          "value": 89.900
        }
      ]
    },
    {
      "resolution_limits": [1.850,1.790],
      "number_observations": 14634,
      "number_observations_unique": 1554,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.122
        },
        {
          "type": "I/SigI",
          "value": 15.770
        },
        {
          "type": "Completeness",
          "value": 91.700
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.850],
      "number_observations": 15055,
      "number_observations_unique": 1567,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "I/SigI",
          "value": 19.180
        },
        {
          "type": "Completeness",
          "value": 94.200
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.910],
      "number_observations": 14703,
      "number_observations_unique": 1498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 23.570
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [2.070,1.980],
      "number_observations": 14852,
      "number_observations_unique": 1494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 28.320
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.070],
      "number_observations": 14712,
      "number_observations_unique": 1437,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 31.940
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.160],
      "number_observations": 14852,
      "number_observations_unique": 1404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 35.740
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.260],
      "number_observations": 16249,
      "number_observations_unique": 1321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 39.610
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.390],
      "number_observations": 16626,
      "number_observations_unique": 1258,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 44.560
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.530],
      "number_observations": 16346,
      "number_observations_unique": 1173,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 48.410
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.920,2.700],
      "number_observations": 16524,
      "number_observations_unique": 1123,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 53.020
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.920],
      "number_observations": 16286,
      "number_observations_unique": 998,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 62.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.200],
      "number_observations": 18220,
      "number_observations_unique": 934,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 80.520
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.580],
      "number_observations": 17140,
      "number_observations_unique": 824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 87.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.060,4.130],
      "number_observations": 14626,
      "number_observations_unique": 700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 89.470
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [7.160,5.060],
      "number_observations": 11492,
      "number_observations_unique": 543,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 85.440
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50.0,7.160],
      "number_observations": 5956,
      "number_observations_unique": 303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 86.160
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    }
  ]

}
  

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


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