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

Data quality metrics extracted from 3tj7.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": "cf01a27fdb118a52b5fd318dbee20d70",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 67.229,
    "b": 86.315,
    "c": 76.438,
    "alpha": 90.00,
    "beta": 102.02,
    "gamma": 90.00
  },
  "wavelengths": [0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [37.4,2.100],
    "number_observations_unique": 48611,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 9.900
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 3.700
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.100],
      "number_observations_unique": 1888,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.459
        },
        {
          "type": "I/SigI",
          "value": 2.05
        },
        {
          "type": "Completeness",
          "value": 77.500
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.140],
      "number_observations_unique": 2244,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "Completeness",
          "value": 90.900
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.180],
      "number_observations_unique": 2413,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.407
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.220],
      "number_observations_unique": 2442,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.394
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.260],
      "number_observations_unique": 2476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.390
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 2419,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.357
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.370],
      "number_observations_unique": 2437,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.299
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
      "number_observations_unique": 2489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.490],
      "number_observations_unique": 2453,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.560],
      "number_observations_unique": 2454,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.650],
      "number_observations_unique": 2493,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.740],
      "number_observations_unique": 2450,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.850],
      "number_observations_unique": 2477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.980],
      "number_observations_unique": 2489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.140],
      "number_observations_unique": 2476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.330],
      "number_observations_unique": 2487,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.590],
      "number_observations_unique": 2496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [4.520,3.950],
      "number_observations_unique": 2504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [5.700,4.520],
      "number_observations_unique": 2501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.700],
      "number_observations_unique": 2523,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	37.400	50.000	2.180
High resolution limit [Å]	2.100	5.700	2.140
R(merge)	0.0760	0.0460	0.4240
Completeness [%]	97.9	98.6	90.9
Multiplicity	3.7	3.6	2.8

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	5.700	0.0460	98.6	3.6
5.700	-	4.520	0.0460	99.9	3.7
4.520	-	3.950	0.0480	99.8	3.7
3.950	-	3.590	0.0470	100.0	3.8
3.590	-	3.330	0.0530	99.9	3.8
3.330	-	3.140	0.0620	99.9	3.8
3.140	-	2.980	0.0800	99.8	3.8
2.980	-	2.850	0.1010	99.8	3.8
2.850	-	2.740	0.1290	99.7	3.8
2.740	-	2.650	0.1710	99.6	3.8
2.650	-	2.560	0.1780	99.6	3.8
2.560	-	2.490	0.2120	99.5	3.8
2.490	-	2.420	0.2660	99.4	3.8
2.420	-	2.370	0.2990	99.4	3.8
2.370	-	2.310	0.3570	99.3	3.8
2.310	-	2.260	0.3900	99.3	3.8
2.260	-	2.220	0.3940	98.6	3.5
2.220	-	2.180	0.4070	97.3	3.1
2.180	-	2.140	0.4240	90.9	2.8
2.140	-	2.100	0.4590	77.5	2.8