Data quality metrics extracted from 3b5q.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": "485adcbbacd3642d298979dac1cc84ee",
  "space_group_name": "P 41",
  "unit_cell": {
    "a": 106.275,
    "b": 106.275,
    "c": 111.680,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97942],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.907,2.40],
    "number_observations_unique": 47977,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.149
      },
      {
        "type": "I/SigI",
        "value": 4.400
      },
      {
        "type": "Completeness",
        "value": 99.100
      },
      {
        "type": "Redundancy",
        "value": 6.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.46,2.40],
      "number_observations": 13362,
      "number_observations_unique": 3478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.673
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Completeness",
          "value": 98.60
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [2.53,2.46],
      "number_observations": 13356,
      "number_observations_unique": 3460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.535
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 98.50
        },
        {
          "type": "Redundancy",
          "value": 3.90
        }
      ]
    },
    {
      "resolution_limits": [2.60,2.53],
      "number_observations": 12828,
      "number_observations_unique": 3340,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.471
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 3.80
        }
      ]
    },
    {
      "resolution_limits": [2.68,2.60],
      "number_observations": 12813,
      "number_observations_unique": 3236,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.430
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 4.00
        }
      ]
    },
    {
      "resolution_limits": [2.77,2.68],
      "number_observations": 21257,
      "number_observations_unique": 3133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.594
        },
        {
          "type": "I/SigI",
          "value": 1.1
        },
        {
          "type": "Completeness",
          "value": 98.90
        },
        {
          "type": "Redundancy",
          "value": 6.80
        }
      ]
    },
    {
      "resolution_limits": [2.87,2.77],
      "number_observations": 20873,
      "number_observations_unique": 3069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.453
        },
        {
          "type": "I/SigI",
          "value": 1.4
        },
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 6.80
        }
      ]
    },
    {
      "resolution_limits": [2.98,2.87],
      "number_observations": 20246,
      "number_observations_unique": 2951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 6.90
        }
      ]
    },
    {
      "resolution_limits": [3.10,2.98],
      "number_observations": 19559,
      "number_observations_unique": 2830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 98.90
        },
        {
          "type": "Redundancy",
          "value": 6.90
        }
      ]
    },
    {
      "resolution_limits": [3.24,3.10],
      "number_observations": 19098,
      "number_observations_unique": 2724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 7.00
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.24],
      "number_observations": 18680,
      "number_observations_unique": 2624,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 7.10
        }
      ]
    },
    {
      "resolution_limits": [3.58,3.39],
      "number_observations": 18018,
      "number_observations_unique": 2499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.137
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [3.79,3.58],
      "number_observations": 17276,
      "number_observations_unique": 2346,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 99.20
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [4.06,3.79],
      "number_observations": 16483,
      "number_observations_unique": 2227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 6.8
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [4.38,4.06],
      "number_observations": 15303,
      "number_observations_unique": 2051,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 7.3
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 7.50
        }
      ]
    },
    {
      "resolution_limits": [4.80,4.38],
      "number_observations": 14191,
      "number_observations_unique": 1913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [5.37,4.80],
      "number_observations": 12712,
      "number_observations_unique": 1723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 7.8
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 7.40
        }
      ]
    },
    {
      "resolution_limits": [6.20,5.37],
      "number_observations": 11165,
      "number_observations_unique": 1526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 7.3
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 7.30
        }
      ]
    },
    {
      "resolution_limits": [7.59,6.20],
      "number_observations": 9256,
      "number_observations_unique": 1287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 7.0
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 7.20
        }
      ]
    },
    {
      "resolution_limits": [10.73,7.59],
      "number_observations": 7178,
      "number_observations_unique": 1021,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "I/SigI",
          "value": 9.5
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 7.00
        }
      ]
    },
    {
      "resolution_limits": [29.907,10.73],
      "number_observations": 3618,
      "number_observations_unique": 539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 8.6
        },
        {
          "type": "Completeness",
          "value": 95.30
        },
        {
          "type": "Redundancy",
          "value": 6.70
        }
      ]
    }
  ]

}
  

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


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