Data quality metrics extracted from 5bq3.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": "eb4df2855b925d520f1c29d2ad74c73e",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
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    "b": 83.28,
    "c": 104.22,
    "alpha": 90.00,
    "beta": 111.87,
    "gamma": 90.00
  },
  "wavelengths": [0.91160,0.97960],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.936,2.60],
    "number_observations": 117477,
    "number_observations_unique": 40255,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "R(meas)",
        "value": 0.137
      },
      {
        "type": "I/SigI",
        "value": 6.470
      },
      {
        "type": "Completeness",
        "value": 92.800
      },
      {
        "type": "Redundancy",
        "value": 1.553
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.670,2.600],
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      "number_observations_unique": 5782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.927
        },
        {
          "type": "R(meas)",
          "value": 1.306
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.670],
      "number_observations": 8627,
      "number_observations_unique": 5516,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.747
        },
        {
          "type": "R(meas)",
          "value": 1.053
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.740],
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      "number_observations_unique": 5363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.598
        },
        {
          "type": "R(meas)",
          "value": 0.843
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 93.800
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.820],
      "number_observations": 8080,
      "number_observations_unique": 5224,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.537
        },
        {
          "type": "R(meas)",
          "value": 0.758
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 93.500
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.910],
      "number_observations": 7507,
      "number_observations_unique": 4899,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.401
        },
        {
          "type": "R(meas)",
          "value": 0.566
        },
        {
          "type": "I/SigI",
          "value": 2.2
        },
        {
          "type": "Completeness",
          "value": 92.200
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.000],
      "number_observations": 6733,
      "number_observations_unique": 4675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.311
        },
        {
          "type": "R(meas)",
          "value": 0.440
        },
        {
          "type": "I/SigI",
          "value": 2.7
        },
        {
          "type": "Completeness",
          "value": 89.800
        }
      ]
    },
    {
      "resolution_limits": [3.220,3.110],
      "number_observations": 7304,
      "number_observations_unique": 4699,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.255
        },
        {
          "type": "R(meas)",
          "value": 0.360
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 92.900
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.220],
      "number_observations": 7178,
      "number_observations_unique": 4534,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "R(meas)",
          "value": 0.270
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 94.100
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.360],
      "number_observations": 6895,
      "number_observations_unique": 4379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "R(meas)",
          "value": 0.185
        },
        {
          "type": "I/SigI",
          "value": 6.3
        },
        {
          "type": "Completeness",
          "value": 94.500
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.510],
      "number_observations": 6511,
      "number_observations_unique": 4149,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 7.5
        },
        {
          "type": "Completeness",
          "value": 93.700
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.680],
      "number_observations": 6209,
      "number_observations_unique": 3993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "I/SigI",
          "value": 9.0
        },
        {
          "type": "Completeness",
          "value": 94.200
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.880],
      "number_observations": 5166,
      "number_observations_unique": 3563,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 10.1
        },
        {
          "type": "Completeness",
          "value": 90.100
        }
      ]
    },
    {
      "resolution_limits": [4.390,4.110],
      "number_observations": 5642,
      "number_observations_unique": 3527,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 11.7
        },
        {
          "type": "Completeness",
          "value": 94.100
        }
      ]
    },
    {
      "resolution_limits": [4.750,4.390],
      "number_observations": 5224,
      "number_observations_unique": 3255,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 14.2
        },
        {
          "type": "Completeness",
          "value": 93.600
        }
      ]
    },
    {
      "resolution_limits": [5.200,4.750],
      "number_observations": 4751,
      "number_observations_unique": 3011,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "I/SigI",
          "value": 13.9
        },
        {
          "type": "Completeness",
          "value": 93.400
        }
      ]
    },
    {
      "resolution_limits": [5.810,5.200],
      "number_observations": 4059,
      "number_observations_unique": 2650,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "R(meas)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 11.9
        },
        {
          "type": "Completeness",
          "value": 92.100
        }
      ]
    },
    {
      "resolution_limits": [6.710,5.810],
      "number_observations": 3505,
      "number_observations_unique": 2285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 13.2
        },
        {
          "type": "Completeness",
          "value": 89.500
        }
      ]
    },
    {
      "resolution_limits": [8.220,6.710],
      "number_observations": 3262,
      "number_observations_unique": 2001,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 16.6
        },
        {
          "type": "Completeness",
          "value": 92.300
        }
      ]
    },
    {
      "resolution_limits": [11.630,8.220],
      "number_observations": 2326,
      "number_observations_unique": 1503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 20.4
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    },
    {
      "resolution_limits": [19.936,11.630],
      "number_observations": 1048,
      "number_observations_unique": 658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 21.2
        },
        {
          "type": "Completeness",
          "value": 72.300
        }
      ]
    }
  ]

}
  

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


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