Data quality metrics extracted from 3n1u.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": "11e23fbed2bc71c75d9ae2799eeef0d0",
  "space_group_name": "I 4",
  "unit_cell": {
    "a": 80.907,
    "b": 80.907,
    "c": 65.295,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97930],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.800],
    "number_observations_unique": 19515,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.073
      },
      {
        "type": "I/SigI",
        "value": 16.900
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 11.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.83,1.80],
      "number_observations_unique": 947,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "Completeness",
          "value": 97.10
        },
        {
          "type": "Redundancy",
          "value": 6.50
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.83],
      "number_observations_unique": 950,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.294
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 8.00
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.86],
      "number_observations_unique": 965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.308
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 10.60
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.90],
      "number_observations_unique": 1007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.10
        }
      ]
    },
    {
      "resolution_limits": [1.98,1.94],
      "number_observations_unique": 956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.50
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.98],
      "number_observations_unique": 963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.60
        }
      ]
    },
    {
      "resolution_limits": [2.08,2.03],
      "number_observations_unique": 990,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.50
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.08],
      "number_observations_unique": 984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.50
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.13],
      "number_observations_unique": 967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.50
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.20],
      "number_observations_unique": 997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.60
        }
      ]
    },
    {
      "resolution_limits": [2.35,2.27],
      "number_observations_unique": 953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.50
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.35],
      "number_observations_unique": 991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.60
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.44],
      "number_observations_unique": 958,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.50
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.55],
      "number_observations_unique": 984,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.50
        }
      ]
    },
    {
      "resolution_limits": [2.86,2.69],
      "number_observations_unique": 992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.40
        }
      ]
    },
    {
      "resolution_limits": [3.08,2.86],
      "number_observations_unique": 969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 12.40
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.08],
      "number_observations_unique": 989,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 12.20
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.39],
      "number_observations_unique": 991,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 11.90
        }
      ]
    },
    {
      "resolution_limits": [4.88,3.88],
      "number_observations_unique": 969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 11.40
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.88],
      "number_observations_unique": 993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 97.00
        },
        {
          "type": "Redundancy",
          "value": 11.30
        }
      ]
    }
  ]

}
  

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


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