Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3dal.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": "72b950259657854f2793ced464b1eb6f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 64.834,
    "b": 64.960,
    "c": 112.663,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.28268],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.650],
    "number_observations_unique": 57924,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 10.500
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 6.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.68,1.65],
      "number_observations_unique": 2783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.664
        },
        {
          "type": "Completeness",
          "value": 98.50
        },
        {
          "type": "Redundancy",
          "value": 4.30
        }
      ]
    },
    {
      "resolution_limits": [1.71,1.68],
      "number_observations_unique": 2925,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.674
        },
        {
          "type": "Completeness",
          "value": 99.50
        },
        {
          "type": "Redundancy",
          "value": 5.20
        }
      ]
    },
    {
      "resolution_limits": [1.74,1.71],
      "number_observations_unique": 2799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.620
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.90
        }
      ]
    },
    {
      "resolution_limits": [1.78,1.74],
      "number_observations_unique": 2851,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.527
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.20
        }
      ]
    },
    {
      "resolution_limits": [1.82,1.78],
      "number_observations_unique": 2895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.410
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.82],
      "number_observations_unique": 2880,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.86],
      "number_observations_unique": 2852,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.272
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.90],
      "number_observations_unique": 2883,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.220
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [2.01,1.96],
      "number_observations_unique": 2859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [2.08,2.01],
      "number_observations_unique": 2870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.40
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.08],
      "number_observations_unique": 2859,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.40
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.15],
      "number_observations_unique": 2930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [2.34,2.24],
      "number_observations_unique": 2875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.40
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.34],
      "number_observations_unique": 2881,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.40
        }
      ]
    },
    {
      "resolution_limits": [2.62,2.46],
      "number_observations_unique": 2911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.40
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.62],
      "number_observations_unique": 2940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 6.40
        }
      ]
    },
    {
      "resolution_limits": [3.11,2.82],
      "number_observations_unique": 2891,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 6.30
        }
      ]
    },
    {
      "resolution_limits": [3.55,3.11],
      "number_observations_unique": 2942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.90
        },
        {
          "type": "Redundancy",
          "value": 6.20
        }
      ]
    },
    {
      "resolution_limits": [4.48,3.55],
      "number_observations_unique": 2983,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 6.20
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.48],
      "number_observations_unique": 3115,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 99.00
        },
        {
          "type": "Redundancy",
          "value": 6.10
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.650	4.480	1.680
R(merge)	0.0610	0.0300	0.6740
Completeness [%]	99.8	99.0	99.5
Multiplicity	6.1	6.1	5.2

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.480	0.0300	99.0	6.1
4.480	-	3.550	0.0310	99.8	6.2
3.550	-	3.110	0.0430	99.9	6.2
3.110	-	2.820	0.0600	99.9	6.3
2.820	-	2.620	0.0650	100.0	6.4
2.620	-	2.460	0.0640	100.0	6.4
2.460	-	2.340	0.0690	100.0	6.4
2.340	-	2.240	0.0830	100.0	6.4
2.240	-	2.150	0.0870	100.0	6.3
2.150	-	2.080	0.1080	100.0	6.4
2.080	-	2.010	0.1430	100.0	6.4
2.010	-	1.960	0.1590	100.0	6.3
1.960	-	1.900	0.2200	100.0	6.3
1.900	-	1.860	0.2720	100.0	6.3
1.860	-	1.820	0.3330	100.0	6.3
1.820	-	1.780	0.4100	100.0	6.3
1.780	-	1.740	0.5270	100.0	6.2
1.740	-	1.710	0.6200	100.0	5.9
1.710	-	1.680	0.6740	99.5	5.2
1.680	-	1.650	0.6640	98.5	4.3