Data quality metrics extracted from 4ql3.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": "6c0d0e3240fc90d380c9983b0a2c1d5b",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 39.125,
    "b": 40.908,
    "c": 91.806,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97924],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.040],
    "number_observations_unique": 68976,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 10.000
      },
      {
        "type": "Completeness",
        "value": 96.600
      },
      {
        "type": "Redundancy",
        "value": 4.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.060,1.040],
      "number_observations_unique": 2883,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.558
        },
        {
          "type": "I/SigI",
          "value": 1.93
        },
        {
          "type": "Completeness",
          "value": 81.800
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [1.080,1.060],
      "number_observations_unique": 3260,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.538
        },
        {
          "type": "Completeness",
          "value": 92.500
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [1.100,1.080],
      "number_observations_unique": 3320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.432
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [1.120,1.100],
      "number_observations_unique": 3397,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.391
        },
        {
          "type": "Completeness",
          "value": 95.700
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    },
    {
      "resolution_limits": [1.140,1.120],
      "number_observations_unique": 3403,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "Completeness",
          "value": 96.800
        },
        {
          "type": "Redundancy",
          "value": 4.700
        }
      ]
    },
    {
      "resolution_limits": [1.170,1.140],
      "number_observations_unique": 3424,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [1.200,1.170],
      "number_observations_unique": 3448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.288
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [1.230,1.200],
      "number_observations_unique": 3422,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "Completeness",
          "value": 97.500
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [1.270,1.230],
      "number_observations_unique": 3432,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [1.310,1.270],
      "number_observations_unique": 3459,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [1.360,1.310],
      "number_observations_unique": 3435,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.360],
      "number_observations_unique": 3459,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [1.480,1.410],
      "number_observations_unique": 3461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.480],
      "number_observations_unique": 3520,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [1.650,1.550],
      "number_observations_unique": 3542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.650],
      "number_observations_unique": 3580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [1.960,1.780],
      "number_observations_unique": 3594,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.000
        }
      ]
    },
    {
      "resolution_limits": [2.240,1.960],
      "number_observations_unique": 3598,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.240],
      "number_observations_unique": 3668,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,2.820],
      "number_observations_unique": 3671,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 95.100
        },
        {
          "type": "Redundancy",
          "value": 4.600
        }
      ]
    }
  ]

}
  

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


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