Data quality metrics extracted from 4quz.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": "aae7ce286eb1e4976cb0a49f2b73e938",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.74,
    "b": 99.92,
    "c": 59.61,
    "alpha": 90.00,
    "beta": 97.92,
    "gamma": 90.00
  },
  "wavelengths": [0.97974],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.634,2.100],
    "number_observations_unique": 37583,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.204
      },
      {
        "type": "I/SigI",
        "value": 5.260
      },
      {
        "type": "Completeness",
        "value": 96.600
      },
      {
        "type": "Redundancy",
        "value": 3.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.160,2.100],
      "number_observations": 5241,
      "number_observations_unique": 2137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.765
        },
        {
          "type": "R(meas)",
          "value": 0.956
        },
        {
          "type": "I/SigI",
          "value": 1.380
        },
        {
          "type": "Completeness",
          "value": 74.600
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.160],
      "number_observations": 8135,
      "number_observations_unique": 2788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.717
        },
        {
          "type": "R(meas)",
          "value": 0.880
        },
        {
          "type": "I/SigI",
          "value": 1.720
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.220],
      "number_observations": 7713,
      "number_observations_unique": 2639,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.557
        },
        {
          "type": "R(meas)",
          "value": 0.684
        },
        {
          "type": "I/SigI",
          "value": 2.510
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [2.350,2.280],
      "number_observations": 7706,
      "number_observations_unique": 2572,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.777
        },
        {
          "type": "R(meas)",
          "value": 0.948
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.350],
      "number_observations": 7605,
      "number_observations_unique": 2527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.570
        },
        {
          "type": "R(meas)",
          "value": 0.696
        },
        {
          "type": "I/SigI",
          "value": 2.130
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.430],
      "number_observations": 7374,
      "number_observations_unique": 2465,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.609
        },
        {
          "type": "R(meas)",
          "value": 0.744
        },
        {
          "type": "I/SigI",
          "value": 2.280
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.520],
      "number_observations": 7221,
      "number_observations_unique": 2368,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.553
        },
        {
          "type": "R(meas)",
          "value": 0.673
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.610],
      "number_observations": 6950,
      "number_observations_unique": 2277,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.413
        },
        {
          "type": "R(meas)",
          "value": 0.503
        },
        {
          "type": "I/SigI",
          "value": 2.980
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.720],
      "number_observations": 6758,
      "number_observations_unique": 2200,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "R(meas)",
          "value": 0.433
        },
        {
          "type": "I/SigI",
          "value": 3.350
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.840],
      "number_observations": 6487,
      "number_observations_unique": 2107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.317
        },
        {
          "type": "R(meas)",
          "value": 0.385
        },
        {
          "type": "I/SigI",
          "value": 3.880
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.980],
      "number_observations": 6053,
      "number_observations_unique": 1974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.215
        },
        {
          "type": "R(meas)",
          "value": 0.262
        },
        {
          "type": "I/SigI",
          "value": 5.320
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.140],
      "number_observations": 5793,
      "number_observations_unique": 1888,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "R(meas)",
          "value": 0.194
        },
        {
          "type": "I/SigI",
          "value": 7.100
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.330],
      "number_observations": 5209,
      "number_observations_unique": 1738,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 8.530
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [3.840,3.560],
      "number_observations": 4723,
      "number_observations_unique": 1622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 9.810
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [4.210,3.840],
      "number_observations": 4440,
      "number_observations_unique": 1474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 11.050
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [4.710,4.210],
      "number_observations": 4246,
      "number_observations_unique": 1359,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 13.540
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [5.430,4.710],
      "number_observations": 3807,
      "number_observations_unique": 1210,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 13.970
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [6.660,5.430],
      "number_observations": 3281,
      "number_observations_unique": 1033,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 13.570
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [9.410,6.660],
      "number_observations": 2518,
      "number_observations_unique": 796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 15.140
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [49.634,9.410],
      "number_observations": 1220,
      "number_observations_unique": 409,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 18.140
        },
        {
          "type": "Completeness",
          "value": 87.200
        }
      ]
    }
  ]

}
  

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


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