Data quality metrics extracted from 3ql1.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": "6eea5133ac889df48fdc94f770d957b5",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 54.248,
    "b": 53.781,
    "c": 42.869,
    "alpha": 90.00,
    "beta": 117.95,
    "gamma": 90.00
  },
  "wavelengths": [0.91841],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [35,1.290],
    "number_observations_unique": 24943,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.051
      },
      {
        "type": "I/SigI",
        "value": 11.310
      },
      {
        "type": "Completeness",
        "value": 90.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.320,1.290],
      "number_observations": 2368,
      "number_observations_unique": 1148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "R(meas)",
          "value": 0.550
        },
        {
          "type": "I/SigI",
          "value": 2.060
        },
        {
          "type": "Completeness",
          "value": 56.000
        }
      ]
    },
    {
      "resolution_limits": [1.360,1.320],
      "number_observations": 2880,
      "number_observations_unique": 1307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "R(meas)",
          "value": 0.485
        },
        {
          "type": "I/SigI",
          "value": 2.440
        },
        {
          "type": "Completeness",
          "value": 66.400
        }
      ]
    },
    {
      "resolution_limits": [1.400,1.360],
      "number_observations": 3551,
      "number_observations_unique": 1546,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "R(meas)",
          "value": 0.392
        },
        {
          "type": "I/SigI",
          "value": 3.020
        },
        {
          "type": "Completeness",
          "value": 81.200
        }
      ]
    },
    {
      "resolution_limits": [1.440,1.400],
      "number_observations": 4582,
      "number_observations_unique": 1785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.263
        },
        {
          "type": "R(meas)",
          "value": 0.332
        },
        {
          "type": "I/SigI",
          "value": 3.780
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [1.490,1.440],
      "number_observations": 4581,
      "number_observations_unique": 1730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "R(meas)",
          "value": 0.261
        },
        {
          "type": "I/SigI",
          "value": 4.880
        },
        {
          "type": "Completeness",
          "value": 96.100
        }
      ]
    },
    {
      "resolution_limits": [1.540,1.490],
      "number_observations": 4503,
      "number_observations_unique": 1694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.205
        },
        {
          "type": "I/SigI",
          "value": 5.790
        },
        {
          "type": "Completeness",
          "value": 96.400
        }
      ]
    },
    {
      "resolution_limits": [1.600,1.540],
      "number_observations": 4369,
      "number_observations_unique": 1647,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.167
        },
        {
          "type": "I/SigI",
          "value": 7.060
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.600],
      "number_observations": 4153,
      "number_observations_unique": 1571,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "R(meas)",
          "value": 0.130
        },
        {
          "type": "I/SigI",
          "value": 8.790
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.670],
      "number_observations": 4081,
      "number_observations_unique": 1542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 9.720
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.740],
      "number_observations": 3782,
      "number_observations_unique": 1424,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 12.010
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [1.920,1.820],
      "number_observations": 3623,
      "number_observations_unique": 1375,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 14.010
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [2.040,1.920],
      "number_observations": 3493,
      "number_observations_unique": 1314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 16.510
        },
        {
          "type": "Completeness",
          "value": 97.400
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.040],
      "number_observations": 3270,
      "number_observations_unique": 1232,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 18.420
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.180],
      "number_observations": 3051,
      "number_observations_unique": 1160,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 19.550
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.360],
      "number_observations": 2821,
      "number_observations_unique": 1066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 21.430
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [2.880,2.580],
      "number_observations": 2520,
      "number_observations_unique": 960,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 21.710
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    },
    {
      "resolution_limits": [3.330,2.880],
      "number_observations": 2242,
      "number_observations_unique": 849,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 23.340
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [4.080,3.330],
      "number_observations": 1890,
      "number_observations_unique": 717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 24.910
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [5.770,4.080],
      "number_observations": 1477,
      "number_observations_unique": 565,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 25.250
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [35,5.770],
      "number_observations": 776,
      "number_observations_unique": 311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 24.050
        },
        {
          "type": "Completeness",
          "value": 94.000
        }
      ]
    }
  ]

}
  

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


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