Data quality metrics extracted from 3uqp.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": "ff5c3980f1da25e8989d6a238619a051",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 104.39,
    "b": 128.06,
    "c": 76.17,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97915],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.456,1.770],
    "number_observations_unique": 43705,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "I/SigI",
        "value": 13.300
      },
      {
        "type": "Completeness",
        "value": 87.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.820,1.770],
      "number_observations": 15669,
      "number_observations_unique": 3370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.495
        },
        {
          "type": "R(meas)",
          "value": 0.553
        },
        {
          "type": "I/SigI",
          "value": 2.820
        },
        {
          "type": "Completeness",
          "value": 92.000
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.820],
      "number_observations": 15381,
      "number_observations_unique": 3279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "R(meas)",
          "value": 0.428
        },
        {
          "type": "I/SigI",
          "value": 3.530
        },
        {
          "type": "Completeness",
          "value": 91.800
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.870],
      "number_observations": 14758,
      "number_observations_unique": 3164,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "R(meas)",
          "value": 0.367
        },
        {
          "type": "I/SigI",
          "value": 4.210
        },
        {
          "type": "Completeness",
          "value": 91.400
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.920],
      "number_observations": 14469,
      "number_observations_unique": 3058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "I/SigI",
          "value": 5.390
        },
        {
          "type": "Completeness",
          "value": 90.700
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.980],
      "number_observations": 14123,
      "number_observations_unique": 2960,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "R(meas)",
          "value": 0.222
        },
        {
          "type": "I/SigI",
          "value": 6.850
        },
        {
          "type": "Completeness",
          "value": 90.400
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.040],
      "number_observations": 13646,
      "number_observations_unique": 2860,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.191
        },
        {
          "type": "I/SigI",
          "value": 8.070
        },
        {
          "type": "Completeness",
          "value": 89.700
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.120],
      "number_observations": 12989,
      "number_observations_unique": 2693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "I/SigI",
          "value": 9.500
        },
        {
          "type": "Completeness",
          "value": 88.800
        }
      ]
    },
    {
      "resolution_limits": [2.290,2.200],
      "number_observations": 12584,
      "number_observations_unique": 2605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.140
        },
        {
          "type": "I/SigI",
          "value": 10.940
        },
        {
          "type": "Completeness",
          "value": 88.300
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.290],
      "number_observations": 12193,
      "number_observations_unique": 2493,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 11.940
        },
        {
          "type": "Completeness",
          "value": 87.500
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.390],
      "number_observations": 11591,
      "number_observations_unique": 2361,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 12.890
        },
        {
          "type": "Completeness",
          "value": 87.300
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.500],
      "number_observations": 11059,
      "number_observations_unique": 2226,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.105
        },
        {
          "type": "I/SigI",
          "value": 14.490
        },
        {
          "type": "Completeness",
          "value": 86.400
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.640],
      "number_observations": 10423,
      "number_observations_unique": 2092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 16.490
        },
        {
          "type": "Completeness",
          "value": 85.200
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.800],
      "number_observations": 9696,
      "number_observations_unique": 1930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 19.550
        },
        {
          "type": "Completeness",
          "value": 84.500
        }
      ]
    },
    {
      "resolution_limits": [3.230,2.990],
      "number_observations": 9069,
      "number_observations_unique": 1816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 23.720
        },
        {
          "type": "Completeness",
          "value": 84.100
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.230],
      "number_observations": 8112,
      "number_observations_unique": 1626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 28.040
        },
        {
          "type": "Completeness",
          "value": 81.900
        }
      ]
    },
    {
      "resolution_limits": [3.960,3.540],
      "number_observations": 7265,
      "number_observations_unique": 1478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 31.410
        },
        {
          "type": "Completeness",
          "value": 81.500
        }
      ]
    },
    {
      "resolution_limits": [4.570,3.960],
      "number_observations": 6759,
      "number_observations_unique": 1295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 35.860
        },
        {
          "type": "Completeness",
          "value": 80.600
        }
      ]
    },
    {
      "resolution_limits": [5.600,4.570],
      "number_observations": 5789,
      "number_observations_unique": 1096,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 35.530
        },
        {
          "type": "Completeness",
          "value": 79.600
        }
      ]
    },
    {
      "resolution_limits": [7.920,5.600],
      "number_observations": 4450,
      "number_observations_unique": 840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 34.840
        },
        {
          "type": "Completeness",
          "value": 78.100
        }
      ]
    },
    {
      "resolution_limits": [40.456,7.920],
      "number_observations": 2426,
      "number_observations_unique": 463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 40.380
        },
        {
          "type": "Completeness",
          "value": 73.100
        }
      ]
    }
  ]

}
  

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


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