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

Data quality metrics extracted from 4ibz.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": "1072505d32729949802a6f1dee3e6823",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 68.742,
    "b": 70.413,
    "c": 84.585,
    "alpha": 90.00,
    "beta": 89.92,
    "gamma": 90.00
  },
  "wavelengths": [0.97590],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [27.000,1.920],
    "number_observations_unique": 60012,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.081
      },
      {
        "type": "I/SigI",
        "value": 9.600
      },
      {
        "type": "Completeness",
        "value": 97.800
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.950,1.920],
      "number_observations_unique": 2501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "Completeness",
          "value": 81.200
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.950],
      "number_observations_unique": 2901,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "Completeness",
          "value": 96.300
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.990],
      "number_observations_unique": 3007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.030],
      "number_observations_unique": 2993,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.070],
      "number_observations_unique": 3008,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [2.160,2.110],
      "number_observations_unique": 2979,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.250
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.160],
      "number_observations_unique": 3010,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.202
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.220],
      "number_observations_unique": 3042,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.280],
      "number_observations_unique": 3016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.340],
      "number_observations_unique": 2990,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.420],
      "number_observations_unique": 3039,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.510],
      "number_observations_unique": 3029,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [2.720,2.610],
      "number_observations_unique": 3020,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [2.870,2.720],
      "number_observations_unique": 3047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.089
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.870],
      "number_observations_unique": 3038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.280,3.050],
      "number_observations_unique": 3064,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.280],
      "number_observations_unique": 3052,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.610],
      "number_observations_unique": 3059,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [5.200,4.130],
      "number_observations_unique": 3097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [27.000,5.200],
      "number_observations_unique": 3120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	27.000	27.000	1.990
High resolution limit [Å]	1.920	5.200	1.950
R(merge)	0.0810	0.0480	0.3580
Completeness [%]	97.8	98.5	96.3
Multiplicity	3.7	3.6	2.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
27.000	-	5.200	0.0480	98.5	3.6
5.200	-	4.130	0.0510	99.4	3.7
4.130	-	3.610	0.0550	98.9	3.7
3.610	-	3.280	0.0590	99.3	3.8
3.280	-	3.050	0.0660	99.4	3.8
3.050	-	2.870	0.0770	99.2	3.8
2.870	-	2.720	0.0890	99.2	3.9
2.720	-	2.610	0.1010	99.0	3.9
2.610	-	2.510	0.1140	99.0	3.9
2.510	-	2.420	0.1320	99.1	3.9
2.420	-	2.340	0.1410	98.5	3.9
2.340	-	2.280	0.1690	98.8	3.9
2.280	-	2.220	0.1800	98.8	3.9
2.220	-	2.160	0.2020	98.2	3.9
2.160	-	2.110	0.2500	98.3	3.9
2.110	-	2.070	0.2710	98.5	3.9
2.070	-	2.030	0.2760	98.3	3.4
2.030	-	1.990	0.3240	98.1	3.0
1.990	-	1.950	0.3580	96.3	2.9
1.950	-	1.920	0.3560	81.2	2.6